Interaction between DNA ligase I (LIG1) (d1x9na3) and DNA ligase I (LIG1) (d1x9na1)
PDB and SCOP data
PDB ID: 1x9n (all binary interactions in this PDB entry)
Title: Crystal Structure of Human DNA Ligase I bound to 5'-adenylated, nicked DNA
Release date: 2004-11-30
Resolution: 3.0 Å
Structural properties
Hetero-dimer interface properties
Buried interface area: 612.45 Å2
Number of inter-residue contacts at the interface: 50
Number of H-bonds: 3
Number of salt bridges: 2
Experimental structure
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Pairwise interaction
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Biological assembly
Homomer, 1 protein, 3 domains, 1 nucleic acid.
Interface structure modeling
Residues at the interaction interface
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Interface residues in d1x9na3
No. Residue no. in structure Residue no. in sequence Residue name Buried ASA, Å2 Buried ASA, % 1 534 1 L 71.8 81.1 % 2 535 2 S 8.3 14.9 % 3 538 5 I 75.9 75.2 % 4 539 6 P 34.3 94.9 % 5 540 7 L 23.0 82.7 % 6 541 8 K 75.9 63.4 % 7 587 54 F 9.7 76.9 % 8 590 57 N 10.5 11.2 % 9 591 58 Q 47.8 86.1 % 10 592 59 E 37.0 34.9 % 11 593 60 D 21.2 26.6 % 12 669 136 S 2.2 4.3 % 13 671 138 V 22.7 85.2 % 14 672 139 R 28.8 16.4 % 15 733 200 Y 3.3 61.3 % 16 734 201 E 16.1 51.7 % 17 735 202 I 25.6 59.9 % 18 736 203 A 68.3 72.3 % 19 737 204 K 30.2 19.3 %
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Interface residues in d1x9na1
No. Residue no. in structure Residue no. in sequence Residue name Buried ASA, Å2 Buried ASA, % 1 341 80 P 51.0 56.3 % 2 342 81 Q 67.1 61.2 % 3 344 83 G 12.9 24.4 % 4 346 85 E 4.3 3.4 % 5 456 195 E 21.1 29.4 % 6 501 240 MSE 48.7 38.9 % 7 504 243 K 11.7 20.8 % 8 505 244 Q 74.4 84.0 % 9 507 246 F 11.0 50.4 % 10 508 247 C 65.0 82.3 % 11 509 248 E 83.2 74.1 % 12 510 249 V 18.0 91.4 % 13 511 250 P 51.2 95.3 % 14 512 251 D 9.6 48.4 % 15 515 254 R 35.5 23.5 % 16 533 272 K 47.9 26.3 %
Inter-residue contacts at the interaction interface
No. | Residue no. in chain A structure | Residue no. in chain A sequence | Residue in chain A | Residue no. in chain B structure | Residue no. in chain B sequence | Residue in chain B | Contact area, Å2 | Contact type |
---|---|---|---|---|---|---|---|---|
1 | 534 | 1 | L | 509 | 248 | E | 34.1 | |
2 | 534 | 1 | L | 510 | 249 | V | 2.0 | |
3 | 534 | 1 | L | 533 | 272 | K | 35.7 | |
4 | 535 | 2 | S | 509 | 248 | E | 0.1 | |
5 | 535 | 2 | S | 510 | 249 | V | 0.3 | |
6 | 535 | 2 | S | 533 | 272 | K | 7.9 | |
7 | 538 | 5 | I | 342 | 81 | Q | 3.2 | |
8 | 538 | 5 | I | 509 | 248 | E | 4.2 | |
9 | 538 | 5 | I | 510 | 249 | V | 15.7 | |
10 | 538 | 5 | I | 511 | 250 | P | 3.5 | |
11 | 538 | 5 | I | 512 | 251 | D | 9.6 | |
12 | 538 | 5 | I | 515 | 254 | R | 35.5 | |
13 | 538 | 5 | I | 533 | 272 | K | 4.3 | |
14 | 539 | 6 | P | 341 | 80 | P | <0.1 | |
15 | 539 | 6 | P | 342 | 81 | Q | 19.6 | |
16 | 539 | 6 | P | 509 | 248 | E | 2.6 | |
17 | 539 | 6 | P | 511 | 250 | P | 12.2 | |
18 | 540 | 7 | L | 508 | 247 | C | 4.6 | |
19 | 540 | 7 | L | 509 | 248 | E | 12.9 | |
20 | 540 | 7 | L | 511 | 250 | P | 5.5 | |
21 | 541 | 8 | K | 456 | 195 | E | 21.1 | H-bond, Salt bridge |
22 | 541 | 8 | K | 507 | 246 | F | 11.0 | |
23 | 541 | 8 | K | 508 | 247 | C | 27.4 | H-bond |
24 | 541 | 8 | K | 511 | 250 | P | 16.4 | |
25 | 587 | 54 | F | 342 | 81 | Q | 9.7 | |
26 | 590 | 57 | N | 341 | 80 | P | 10.5 | |
27 | 591 | 58 | Q | 341 | 80 | P | 23.2 | |
28 | 591 | 58 | Q | 342 | 81 | Q | 10.9 | |
29 | 591 | 58 | Q | 511 | 250 | P | 13.6 | |
30 | 592 | 59 | E | 341 | 80 | P | 17.2 | |
31 | 592 | 59 | E | 342 | 81 | Q | 2.6 | |
32 | 592 | 59 | E | 344 | 83 | G | 12.9 | |
33 | 592 | 59 | E | 346 | 85 | E | 4.3 | |
34 | 593 | 60 | D | 341 | 80 | P | <0.1 | |
35 | 593 | 60 | D | 342 | 81 | Q | 21.1 | |
36 | 669 | 136 | S | 509 | 248 | E | 2.2 | |
37 | 671 | 138 | V | 505 | 244 | Q | 5.5 | |
38 | 671 | 138 | V | 509 | 248 | E | 17.2 | |
39 | 672 | 139 | R | 505 | 244 | Q | 18.8 | |
40 | 672 | 139 | R | 509 | 248 | E | 9.9 | Salt bridge |
41 | 733 | 200 | Y | 505 | 244 | Q | 3.3 | |
42 | 734 | 201 | E | 505 | 244 | Q | 16.1 | |
43 | 735 | 202 | I | 505 | 244 | Q | 4.5 | |
44 | 735 | 202 | I | 508 | 247 | C | 21.1 | |
45 | 736 | 203 | A | 501 | 240 | MSE | 22.3 | |
46 | 736 | 203 | A | 504 | 243 | K | 11.7 | |
47 | 736 | 203 | A | 505 | 244 | Q | 22.4 | H-bond |
48 | 736 | 203 | A | 508 | 247 | C | 11.9 | |
49 | 737 | 204 | K | 501 | 240 | MSE | 26.4 | |
50 | 737 | 204 | K | 505 | 244 | Q | 3.8 |
Sequence alignments
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Query protein: sp|P49916|DNLI3_HUMAN DNA ligase 3 OS=Homo sapiens GN=LIG3 PE=1 SV=2
Result domain: d1x9na3; DNA ligase I (LIG1)
Alignment data:
Expectation value = 2.34e-27, Score = 114 bits (284),
Identities = 33% (72/217), Positive = 50% (109/217), Gaps = 8% (18/217).
Interface alignment data:
Interface residues in alignment: 84% (16/19).
Identities = 38% (6/16), Positive = 69% (11/16), Gaps = 0% (0/16).
Query: 480 PVQPMLAEACKSVEYAMKKCPNGMFS-EIKYDGERVQVHK-NGDHFSYFSRSLKPVLPHK 537
P++PMLA + + +K+ F+ E KYDG+R Q+H G FSR+ +
d1x9na3: 6 PLKPMLAHPTRGISEVLKRFEEAAFTCEYKYDGQRAQIHALEGGEVKIFSRNQE----DN 61
dssp: -----EEEEE--HHHHHHH-----EEEEEEE--EEEEEEE-----EEEE----- E-
Query: 538 VAHFKDYIPQA----FPGGHSMILDSEVLLIDNKTGKPLPFGTLGVHKK----AAFQDAN 589
+ D I + P S ILD+E + D + + PF L K+ A+
d1x9na3: 62 TGKYPDIISRIPKIKLPSVTSFILDTEAVAWDREKKQIQPFQVLTTRKRKEVDASEIQVQ 121
dssp: ----HHHHH--HHHE------EEEEEEEEEE------E--HHHH---------HHH---E
Query: 590 VCLFVFDCIYFNDVSLMDRPLCERRKFLHDNMVEIPNRIMFSEMKRVTKALDLADMITRV 649
VCL+ FD IY N SL+ PL RR+ L +N VE +F+ +A+ + +
d1x9na3: 122 VCLYAFDLIYLNGESLVREPLSRRRQLLRENFVETEGEFVFATSLDTKDIEQIAEFLEQS 181
dssp: EEEEEEEEEEE--EE-----HHHHHHHHHHHE--E---EEE--EE----HHHHHHHHHHH
Query: 650 IQEGLEGLVLK--DVKGTYEPGKR--HWLKVKKDYLN 682
+++ EGL++K DV TYE KR +WLK+KKDYL+
d1x9na3: 182 VKDSCEGLMVKTLDVDATYEIAKRSHNWLKLKKDYLD 218
dssp: HH--EEEEEEEE-------------EEEEEEEHHHHH