FMO DATABASE

FMODB ID: RL7L8

Calculation Name: 4QY4-B-Xray547

Preferred Name: Probable global transcription activator SNF2L2

Target Type: SINGLE PROTEIN

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4QY4

Chain ID: B

ChEMBL ID: CHEMBL2362979

UniProt ID: P51531

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	108
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-901913.767751
FMO2-HF: Nuclear repulsion	857734.753269
FMO2-HF: Total energy	-44179.014482
FMO2-MP2: Total energy	-44308.82915

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1383:LEU)

Summations of interaction energy for fragment #1(A:1383:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
134.776	140.292	0.939	-1.711	-4.741	-0.007

Interaction energy analysis for fragmet #1(A:1383:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.897 / q_NPA : 0.938

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1385	LYS	1	0.997	1.003	2.366	42.341	45.085	0.564	-1.051	-2.257	-0.003
4	A	1386	GLN	0	0.065	0.035	2.654	7.493	9.180	0.342	-0.342	-1.686	-0.001
5	A	1387	MET	0	-0.027	0.001	3.407	2.151	3.077	0.036	-0.310	-0.652	-0.003
62	A	1444	ARG	1	0.908	0.937	4.905	18.692	18.698	-0.001	-0.001	-0.004	0.000
63	A	1445	SER	0	-0.014	-0.021	5.034	-6.694	-6.609	-0.001	-0.002	-0.081	0.000
64	A	1446	LEU	0	0.037	-0.004	4.741	1.027	1.095	-0.001	-0.005	-0.061	0.000
6	A	1388	ASN	0	0.004	0.006	5.910	8.307	8.307	0.000	0.000	0.000	0.000
7	A	1389	ALA	0	0.060	0.043	7.509	2.843	2.843	0.000	0.000	0.000	0.000
8	A	1390	ILE	0	-0.026	0.004	6.821	2.445	2.445	0.000	0.000	0.000	0.000
9	A	1391	ILE	0	0.016	0.003	10.002	2.310	2.310	0.000	0.000	0.000	0.000
10	A	1392	ASP	-1	-0.796	-0.888	11.921	-21.785	-21.785	0.000	0.000	0.000	0.000
11	A	1393	THR	0	-0.038	-0.024	12.949	1.931	1.931	0.000	0.000	0.000	0.000
12	A	1394	VAL	0	-0.028	-0.005	14.363	1.150	1.150	0.000	0.000	0.000	0.000
13	A	1395	ILE	0	-0.022	-0.012	15.505	1.095	1.095	0.000	0.000	0.000	0.000
14	A	1396	ASN	0	-0.023	-0.007	16.304	1.620	1.620	0.000	0.000	0.000	0.000
15	A	1397	TYR	0	0.004	0.015	19.500	0.606	0.606	0.000	0.000	0.000	0.000
16	A	1398	LYS	1	0.935	0.969	21.098	12.602	12.602	0.000	0.000	0.000	0.000
17	A	1399	ASP	-1	-0.734	-0.831	24.922	-10.914	-10.914	0.000	0.000	0.000	0.000
18	A	1400	SER	0	-0.012	-0.021	27.421	0.013	0.013	0.000	0.000	0.000	0.000
19	A	1401	SER	0	-0.065	-0.051	30.283	0.316	0.316	0.000	0.000	0.000	0.000
20	A	1402	GLY	0	-0.009	-0.006	28.786	0.197	0.197	0.000	0.000	0.000	0.000
21	A	1403	ARG	1	0.797	0.870	28.456	10.632	10.632	0.000	0.000	0.000	0.000
22	A	1404	GLN	0	-0.023	-0.025	22.488	-0.068	-0.068	0.000	0.000	0.000	0.000
23	A	1405	LEU	0	-0.012	-0.004	23.227	0.077	0.077	0.000	0.000	0.000	0.000
24	A	1406	SER	0	-0.051	-0.052	20.363	0.254	0.254	0.000	0.000	0.000	0.000
25	A	1407	GLU	-1	-0.928	-0.951	22.177	-11.526	-11.526	0.000	0.000	0.000	0.000
26	A	1408	VAL	0	0.046	0.011	24.754	-0.218	-0.218	0.000	0.000	0.000	0.000
27	A	1409	PHE	0	-0.011	0.002	21.272	-0.131	-0.131	0.000	0.000	0.000	0.000
28	A	1410	ILE	0	-0.058	-0.032	19.757	-1.086	-1.086	0.000	0.000	0.000	0.000
29	A	1411	GLN	0	-0.058	-0.060	20.645	-1.022	-1.022	0.000	0.000	0.000	0.000
30	A	1412	LEU	0	0.018	0.029	23.139	0.404	0.404	0.000	0.000	0.000	0.000
31	A	1413	PRO	0	0.053	0.036	25.365	0.005	0.005	0.000	0.000	0.000	0.000
32	A	1414	SER	0	-0.034	-0.044	28.403	-0.152	-0.152	0.000	0.000	0.000	0.000
33	A	1415	ARG	1	0.919	0.938	25.123	11.812	11.812	0.000	0.000	0.000	0.000
34	A	1416	LYS	1	0.926	0.961	31.561	9.288	9.288	0.000	0.000	0.000	0.000
35	A	1417	GLU	-1	-0.829	-0.860	31.454	-9.910	-9.910	0.000	0.000	0.000	0.000
36	A	1418	LEU	0	0.011	0.017	31.167	0.136	0.136	0.000	0.000	0.000	0.000
37	A	1419	PRO	0	-0.009	0.000	32.499	-0.380	-0.380	0.000	0.000	0.000	0.000
38	A	1420	GLU	-1	-0.774	-0.902	33.377	-8.946	-8.946	0.000	0.000	0.000	0.000
39	A	1421	TYR	0	-0.023	-0.013	25.455	-0.382	-0.382	0.000	0.000	0.000	0.000
40	A	1422	TYR	0	-0.123	-0.106	26.082	-0.580	-0.580	0.000	0.000	0.000	0.000
41	A	1423	GLU	-1	-0.959	-0.966	30.287	-8.733	-8.733	0.000	0.000	0.000	0.000
42	A	1424	LEU	0	-0.009	0.019	31.332	0.048	0.048	0.000	0.000	0.000	0.000
43	A	1425	ILE	0	-0.057	-0.017	25.475	-0.301	-0.301	0.000	0.000	0.000	0.000
44	A	1426	ARG	1	0.991	0.984	27.157	10.358	10.358	0.000	0.000	0.000	0.000
45	A	1427	LYS	1	0.871	0.929	19.667	14.731	14.731	0.000	0.000	0.000	0.000
46	A	1428	PRO	0	0.065	0.045	22.162	-0.541	-0.541	0.000	0.000	0.000	0.000
47	A	1429	VAL	0	-0.084	-0.044	16.529	-0.675	-0.675	0.000	0.000	0.000	0.000
48	A	1430	ASP	-1	-0.736	-0.855	18.708	-15.178	-15.178	0.000	0.000	0.000	0.000
49	A	1431	PHE	0	0.071	0.004	15.210	-1.488	-1.488	0.000	0.000	0.000	0.000
50	A	1432	LYS	1	0.910	0.984	15.466	13.522	13.522	0.000	0.000	0.000	0.000
51	A	1433	LYS	1	0.859	0.906	15.772	15.922	15.922	0.000	0.000	0.000	0.000
52	A	1434	ILE	0	0.017	0.013	11.537	-1.606	-1.606	0.000	0.000	0.000	0.000
53	A	1435	LYS	1	0.838	0.879	11.184	21.617	21.617	0.000	0.000	0.000	0.000
54	A	1436	GLU	-1	-0.919	-0.937	11.673	-19.548	-19.548	0.000	0.000	0.000	0.000
55	A	1437	ARG	1	0.871	0.920	10.744	19.021	19.021	0.000	0.000	0.000	0.000
56	A	1438	ILE	0	-0.001	0.002	6.154	-3.508	-3.508	0.000	0.000	0.000	0.000
57	A	1439	ARG	1	0.933	0.984	7.463	18.349	18.349	0.000	0.000	0.000	0.000
58	A	1440	ASN	0	-0.009	-0.009	9.904	-0.228	-0.228	0.000	0.000	0.000	0.000
59	A	1441	HIS	0	-0.015	-0.005	5.175	-2.118	-2.118	0.000	0.000	0.000	0.000
60	A	1442	LYS	1	0.927	0.969	7.714	25.200	25.200	0.000	0.000	0.000	0.000
61	A	1443	TYR	0	-0.073	-0.068	5.996	1.192	1.192	0.000	0.000	0.000	0.000
65	A	1447	GLY	0	0.050	0.029	6.904	3.689	3.689	0.000	0.000	0.000	0.000
66	A	1448	ASP	-1	-0.825	-0.892	8.569	-27.457	-27.457	0.000	0.000	0.000	0.000
67	A	1449	LEU	0	-0.004	-0.002	7.093	1.541	1.541	0.000	0.000	0.000	0.000
68	A	1450	GLU	-1	-0.782	-0.884	9.786	-19.876	-19.876	0.000	0.000	0.000	0.000
69	A	1451	LYS	1	0.901	0.964	12.572	23.183	23.183	0.000	0.000	0.000	0.000
70	A	1452	ASP	-1	-0.737	-0.825	13.119	-19.938	-19.938	0.000	0.000	0.000	0.000
71	A	1453	VAL	0	0.002	0.009	12.895	1.053	1.053	0.000	0.000	0.000	0.000
72	A	1454	MET	0	-0.014	0.018	15.623	1.505	1.505	0.000	0.000	0.000	0.000
73	A	1455	LEU	0	-0.033	0.001	17.870	0.848	0.848	0.000	0.000	0.000	0.000
74	A	1456	LEU	0	-0.024	-0.008	17.752	0.744	0.744	0.000	0.000	0.000	0.000
75	A	1457	CYS	0	-0.052	-0.017	19.198	0.629	0.629	0.000	0.000	0.000	0.000
76	A	1458	HIS	0	0.054	0.037	21.913	0.410	0.410	0.000	0.000	0.000	0.000
77	A	1459	ASN	0	-0.012	-0.027	22.235	0.852	0.852	0.000	0.000	0.000	0.000
78	A	1460	ALA	0	-0.023	-0.002	24.485	0.541	0.541	0.000	0.000	0.000	0.000
79	A	1461	GLN	0	-0.033	-0.034	24.007	0.590	0.590	0.000	0.000	0.000	0.000
80	A	1462	THR	0	-0.050	-0.022	27.431	0.403	0.403	0.000	0.000	0.000	0.000
81	A	1463	PHE	0	0.003	-0.008	29.109	0.316	0.316	0.000	0.000	0.000	0.000
82	A	1464	ASN	0	-0.076	-0.038	28.939	0.495	0.495	0.000	0.000	0.000	0.000
83	A	1465	LEU	0	0.044	0.023	31.984	-0.059	-0.059	0.000	0.000	0.000	0.000
84	A	1466	GLU	-1	-0.889	-0.938	32.912	-9.354	-9.354	0.000	0.000	0.000	0.000
85	A	1467	GLY	0	0.005	0.013	33.313	0.270	0.270	0.000	0.000	0.000	0.000
86	A	1468	SER	0	-0.063	-0.040	33.056	0.097	0.097	0.000	0.000	0.000	0.000
87	A	1469	GLN	0	0.037	0.005	30.674	-0.100	-0.100	0.000	0.000	0.000	0.000
88	A	1470	ILE	0	0.017	0.011	27.523	-0.392	-0.392	0.000	0.000	0.000	0.000
89	A	1471	TYR	0	0.037	0.033	27.284	-0.626	-0.626	0.000	0.000	0.000	0.000
90	A	1472	GLU	-1	-0.878	-0.936	27.256	-10.302	-10.302	0.000	0.000	0.000	0.000
91	A	1473	ASP	-1	-0.766	-0.867	25.627	-11.763	-11.763	0.000	0.000	0.000	0.000
92	A	1474	SER	0	-0.051	-0.037	22.960	-0.788	-0.788	0.000	0.000	0.000	0.000
93	A	1475	ILE	0	0.049	0.032	22.236	-0.821	-0.821	0.000	0.000	0.000	0.000
94	A	1476	VAL	0	0.012	0.015	22.854	-0.565	-0.565	0.000	0.000	0.000	0.000
95	A	1477	LEU	0	-0.012	-0.011	19.445	-0.930	-0.930	0.000	0.000	0.000	0.000
96	A	1478	GLN	0	0.009	-0.025	18.164	-0.794	-0.794	0.000	0.000	0.000	0.000
97	A	1479	SER	0	-0.014	-0.008	17.852	-0.882	-0.882	0.000	0.000	0.000	0.000
98	A	1480	VAL	0	-0.007	0.011	17.171	-0.703	-0.703	0.000	0.000	0.000	0.000
99	A	1481	PHE	0	0.009	-0.002	10.031	-1.559	-1.559	0.000	0.000	0.000	0.000
100	A	1482	LYS	1	0.866	0.918	13.429	16.765	16.765	0.000	0.000	0.000	0.000
101	A	1483	SER	0	-0.001	-0.007	14.620	-0.508	-0.508	0.000	0.000	0.000	0.000
102	A	1484	ALA	0	-0.012	-0.007	12.976	-0.316	-0.316	0.000	0.000	0.000	0.000
103	A	1485	ARG	1	0.867	0.911	9.120	25.655	25.655	0.000	0.000	0.000	0.000
104	A	1486	GLN	0	0.030	0.011	10.637	-1.441	-1.441	0.000	0.000	0.000	0.000
105	A	1487	LYS	1	0.984	1.004	12.916	16.745	16.745	0.000	0.000	0.000	0.000
106	A	1488	ILE	0	-0.061	-0.022	7.425	-0.143	-0.143	0.000	0.000	0.000	0.000
107	A	1489	ALA	0	-0.092	-0.058	7.117	-1.118	-1.118	0.000	0.000	0.000	0.000
108	A	1490	LYS	0	-0.041	0.003	8.076	-3.109	-3.109	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1383:LEU)