FMO DATABASE

FMODB ID: QK2MY

Calculation Name: 1WIB-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1WIB

Chain ID: A

ChEMBL ID:

UniProt ID: P35979

Base Structure: SolutionNMR

Registration Date: 2025-10-03

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	92
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-463224.942545
FMO2-HF: Nuclear repulsion	431102.121299
FMO2-HF: Total energy	-32122.821247
FMO2-MP2: Total energy	-32217.465615

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:-6:GLY)

Summations of interaction energy for fragment #1(A:-6:GLY)

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.
28.227	29.329	-0.014	-0.49	-0.598	-0.002

Interaction energy analysis for fragmet #1(A:-6:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.921

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	-4	SER	0	0.040	0.016	3.849	1.139	2.241	-0.014	-0.490	-0.598	-0.002
4	A	-3	GLY	0	0.017	0.029	7.101	1.185	1.185	0.000	0.000	0.000	0.000
5	A	-2	SER	0	-0.018	-0.015	10.783	-0.116	-0.116	0.000	0.000	0.000	0.000
6	A	-1	SER	0	0.014	-0.011	13.494	0.516	0.516	0.000	0.000	0.000	0.000
7	A	1	GLY	0	0.026	0.035	16.887	0.850	0.850	0.000	0.000	0.000	0.000
8	A	2	PRO	0	-0.008	0.000	18.925	0.213	0.213	0.000	0.000	0.000	0.000
9	A	3	PRO	0	0.033	0.018	22.376	-0.361	-0.361	0.000	0.000	0.000	0.000
10	A	4	LYS	1	0.934	0.955	23.012	13.579	13.579	0.000	0.000	0.000	0.000
11	A	5	PHE	0	-0.014	-0.014	26.576	0.382	0.382	0.000	0.000	0.000	0.000
12	A	6	ASP	-1	-0.856	-0.929	28.480	-11.723	-11.723	0.000	0.000	0.000	0.000
13	A	7	PRO	0	-0.085	-0.046	31.319	0.306	0.306	0.000	0.000	0.000	0.000
14	A	8	ASN	0	-0.018	-0.011	32.820	0.378	0.378	0.000	0.000	0.000	0.000
15	A	9	GLU	-1	-0.899	-0.929	33.683	-8.809	-8.809	0.000	0.000	0.000	0.000
16	A	10	VAL	0	-0.017	-0.008	36.198	0.077	0.077	0.000	0.000	0.000	0.000
17	A	11	LYS	1	0.957	0.980	35.673	8.899	8.899	0.000	0.000	0.000	0.000
18	A	12	VAL	0	-0.018	0.007	39.812	0.115	0.115	0.000	0.000	0.000	0.000
19	A	13	VAL	0	-0.027	-0.011	41.131	-0.151	-0.151	0.000	0.000	0.000	0.000
20	A	14	TYR	0	0.063	0.024	43.750	0.221	0.221	0.000	0.000	0.000	0.000
21	A	15	LEU	0	-0.018	-0.010	45.871	-0.098	-0.098	0.000	0.000	0.000	0.000
22	A	16	ARG	1	0.979	0.995	48.825	6.118	6.118	0.000	0.000	0.000	0.000
23	A	17	CYS	0	-0.017	-0.028	52.024	-0.077	-0.077	0.000	0.000	0.000	0.000
24	A	18	THR	0	-0.052	-0.037	54.182	0.063	0.063	0.000	0.000	0.000	0.000
25	A	19	GLY	0	0.034	0.032	57.489	-0.071	-0.071	0.000	0.000	0.000	0.000
26	A	20	GLY	0	0.033	0.002	58.898	0.098	0.098	0.000	0.000	0.000	0.000
27	A	21	GLU	-1	-0.854	-0.921	55.705	-5.730	-5.730	0.000	0.000	0.000	0.000
28	A	22	VAL	0	-0.003	-0.005	57.252	-0.093	-0.093	0.000	0.000	0.000	0.000
29	A	23	GLY	0	-0.026	0.002	58.280	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	24	ALA	0	0.031	0.008	53.907	-0.090	-0.090	0.000	0.000	0.000	0.000
31	A	25	THR	0	0.027	0.009	53.327	0.060	0.060	0.000	0.000	0.000	0.000
32	A	26	SER	0	-0.014	-0.012	50.409	-0.091	-0.091	0.000	0.000	0.000	0.000
33	A	27	ALA	0	0.044	0.021	49.354	-0.149	-0.149	0.000	0.000	0.000	0.000
34	A	28	LEU	0	0.033	0.002	47.576	-0.173	-0.173	0.000	0.000	0.000	0.000
35	A	29	ALA	0	-0.013	0.003	46.315	-0.146	-0.146	0.000	0.000	0.000	0.000
36	A	30	PRO	0	0.020	0.003	43.142	-0.144	-0.144	0.000	0.000	0.000	0.000
37	A	31	LYS	1	0.918	0.967	41.835	7.048	7.048	0.000	0.000	0.000	0.000
38	A	32	ILE	0	0.011	0.005	41.866	-0.144	-0.144	0.000	0.000	0.000	0.000
39	A	33	GLY	0	0.027	0.022	42.295	-0.078	-0.078	0.000	0.000	0.000	0.000
40	A	34	PRO	0	-0.007	-0.009	36.934	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	35	LEU	0	-0.009	0.006	37.495	-0.191	-0.191	0.000	0.000	0.000	0.000
42	A	36	GLY	0	-0.001	0.001	39.497	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	37	LEU	0	-0.019	-0.002	41.745	0.167	0.167	0.000	0.000	0.000	0.000
44	A	38	SER	0	0.018	-0.008	44.736	0.065	0.065	0.000	0.000	0.000	0.000
45	A	39	PRO	0	0.010	-0.004	47.194	0.092	0.092	0.000	0.000	0.000	0.000
46	A	40	LYS	1	0.959	0.973	49.379	6.363	6.363	0.000	0.000	0.000	0.000
47	A	41	LYS	1	0.960	0.997	50.645	6.153	6.153	0.000	0.000	0.000	0.000
48	A	42	VAL	0	0.081	0.042	47.505	0.065	0.065	0.000	0.000	0.000	0.000
49	A	43	GLY	0	0.008	0.002	50.990	0.045	0.045	0.000	0.000	0.000	0.000
50	A	44	ASP	-1	-0.899	-0.959	53.691	-5.520	-5.520	0.000	0.000	0.000	0.000
51	A	45	ASP	-1	-0.907	-0.955	53.111	-6.062	-6.062	0.000	0.000	0.000	0.000
52	A	46	ILE	0	0.009	0.006	51.033	0.066	0.066	0.000	0.000	0.000	0.000
53	A	47	ALA	0	-0.032	0.003	55.215	0.107	0.107	0.000	0.000	0.000	0.000
54	A	48	LYS	1	0.900	0.951	58.487	5.594	5.594	0.000	0.000	0.000	0.000
55	A	49	ALA	0	0.003	0.011	56.853	0.087	0.087	0.000	0.000	0.000	0.000
56	A	50	THR	0	-0.066	-0.056	57.293	0.057	0.057	0.000	0.000	0.000	0.000
57	A	51	GLY	0	-0.012	-0.012	60.068	0.046	0.046	0.000	0.000	0.000	0.000
58	A	52	ASP	-1	-0.954	-0.960	63.351	-4.838	-4.838	0.000	0.000	0.000	0.000
59	A	53	TRP	0	0.064	0.020	59.262	0.063	0.063	0.000	0.000	0.000	0.000
60	A	54	LYS	1	0.912	0.974	62.565	5.097	5.097	0.000	0.000	0.000	0.000
61	A	55	GLY	0	-0.030	-0.018	62.607	0.082	0.082	0.000	0.000	0.000	0.000
62	A	56	LEU	0	-0.002	0.009	62.711	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	57	ARG	1	0.844	0.919	56.376	5.528	5.528	0.000	0.000	0.000	0.000
64	A	58	ILE	0	0.039	0.024	56.251	0.033	0.033	0.000	0.000	0.000	0.000
65	A	59	THR	0	-0.040	-0.020	51.195	-0.107	-0.107	0.000	0.000	0.000	0.000
66	A	60	VAL	0	0.016	0.013	50.856	0.058	0.058	0.000	0.000	0.000	0.000
67	A	61	LYS	1	0.936	0.975	48.181	6.512	6.512	0.000	0.000	0.000	0.000
68	A	62	LEU	0	0.010	0.009	45.966	0.065	0.065	0.000	0.000	0.000	0.000
69	A	63	THR	0	-0.054	-0.045	42.515	-0.156	-0.156	0.000	0.000	0.000	0.000
70	A	64	ILE	0	-0.010	-0.008	39.910	0.112	0.112	0.000	0.000	0.000	0.000
71	A	65	GLN	0	0.070	0.032	39.773	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	66	ASN	0	0.010	0.002	39.003	0.053	0.053	0.000	0.000	0.000	0.000
73	A	67	ARG	1	0.903	0.952	38.671	8.277	8.277	0.000	0.000	0.000	0.000
74	A	68	GLN	0	0.030	0.032	41.439	0.260	0.260	0.000	0.000	0.000	0.000
75	A	69	ALA	0	-0.009	-0.019	43.772	-0.159	-0.159	0.000	0.000	0.000	0.000
76	A	70	GLN	0	-0.007	0.008	46.168	0.241	0.241	0.000	0.000	0.000	0.000
77	A	71	ILE	0	-0.008	-0.023	48.602	-0.083	-0.083	0.000	0.000	0.000	0.000
78	A	72	GLU	-1	-0.891	-0.947	51.429	-5.946	-5.946	0.000	0.000	0.000	0.000
79	A	73	VAL	0	-0.026	-0.018	52.912	-0.085	-0.085	0.000	0.000	0.000	0.000
80	A	74	VAL	0	-0.020	-0.001	52.361	0.032	0.032	0.000	0.000	0.000	0.000
81	A	75	PRO	0	0.028	0.013	55.506	0.047	0.047	0.000	0.000	0.000	0.000
82	A	76	SER	0	-0.012	-0.008	57.205	0.080	0.080	0.000	0.000	0.000	0.000
83	A	77	ALA	0	0.005	0.006	53.820	-0.115	-0.115	0.000	0.000	0.000	0.000
84	A	78	SER	0	0.009	-0.015	53.136	0.136	0.136	0.000	0.000	0.000	0.000
85	A	79	ALA	0	-0.010	0.000	50.117	-0.115	-0.115	0.000	0.000	0.000	0.000
86	A	80	LEU	0	-0.005	0.002	49.334	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	81	SER	0	-0.057	-0.033	43.618	-0.179	-0.179	0.000	0.000	0.000	0.000
88	A	82	GLY	0	0.074	0.024	44.636	0.023	0.023	0.000	0.000	0.000	0.000
89	A	83	PRO	0	-0.051	-0.011	40.687	0.090	0.090	0.000	0.000	0.000	0.000
90	A	84	SER	0	-0.002	0.003	42.306	-0.099	-0.099	0.000	0.000	0.000	0.000
91	A	85	SER	0	-0.055	-0.028	43.672	0.103	0.103	0.000	0.000	0.000	0.000
92	A	86	GLY	-1	-0.915	-0.944	46.812	-6.705	-6.705	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:GLY)