FMO DATABASE

FMODB ID: 9QM82

Calculation Name: 4V4Z-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4V4Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLP6

Base Structure: X-ray

Registration Date: 2025-10-06

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	73
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-455060.435605
FMO2-HF: Nuclear repulsion	426449.209761
FMO2-HF: Total energy	-28611.225844
FMO2-MP2: Total energy	-28697.808926

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:16:PRO)

Summations of interaction energy for fragment #1(A:16:PRO)

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.
226.651	229.775	1.086	-1.231	-2.979	-0.008

Interaction energy analysis for fragmet #1(A:16:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.911 / q_NPA : 0.936

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	18	ARG	1	0.861	0.918	2.379	48.570	50.776	0.699	-0.898	-2.007	-0.005
39	A	54	ARG	1	0.924	0.963	2.978	42.331	43.249	0.387	-0.333	-0.972	-0.003
4	A	19	LYS	1	1.027	1.008	5.421	36.317	36.317	0.000	0.000	0.000	0.000
5	A	20	ALA	0	0.055	0.042	8.943	2.207	2.207	0.000	0.000	0.000	0.000
6	A	21	LYS	0	-0.049	-0.011	8.677	0.166	0.166	0.000	0.000	0.000	0.000
7	A	22	VAL	0	0.033	0.017	10.517	1.193	1.193	0.000	0.000	0.000	0.000
8	A	23	LYS	1	0.926	0.974	12.713	20.296	20.296	0.000	0.000	0.000	0.000
9	A	24	ALA	0	0.030	0.016	14.319	0.673	0.673	0.000	0.000	0.000	0.000
10	A	25	THR	0	0.007	0.012	15.874	0.530	0.530	0.000	0.000	0.000	0.000
11	A	26	LEU	0	-0.008	-0.011	18.294	0.807	0.807	0.000	0.000	0.000	0.000
12	A	27	GLY	0	-0.003	0.025	19.518	-0.625	-0.625	0.000	0.000	0.000	0.000
13	A	28	GLU	-1	-0.968	-0.981	21.286	-11.547	-11.547	0.000	0.000	0.000	0.000
14	A	29	PHE	0	0.066	0.008	20.780	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	30	ASP	-1	-0.788	-0.890	23.316	-11.423	-11.423	0.000	0.000	0.000	0.000
16	A	31	LEU	0	-0.072	-0.042	19.375	-0.224	-0.224	0.000	0.000	0.000	0.000
17	A	32	ARG	1	0.826	0.917	24.008	10.675	10.675	0.000	0.000	0.000	0.000
18	A	33	ASP	-1	-0.679	-0.838	27.247	-9.783	-9.783	0.000	0.000	0.000	0.000
19	A	34	TYR	0	-0.128	-0.104	27.217	-0.071	-0.071	0.000	0.000	0.000	0.000
20	A	35	ARG	1	0.959	0.983	28.134	8.856	8.856	0.000	0.000	0.000	0.000
21	A	36	ASN	0	0.018	0.028	25.311	-0.302	-0.302	0.000	0.000	0.000	0.000
22	A	37	VAL	0	0.053	0.030	26.046	-0.439	-0.439	0.000	0.000	0.000	0.000
23	A	38	GLU	-1	-0.870	-0.957	25.456	-11.279	-11.279	0.000	0.000	0.000	0.000
24	A	39	VAL	0	-0.024	-0.016	20.673	-0.644	-0.644	0.000	0.000	0.000	0.000
25	A	40	LEU	0	-0.013	-0.003	20.697	-0.887	-0.887	0.000	0.000	0.000	0.000
26	A	41	LYS	1	0.938	0.970	20.726	10.565	10.565	0.000	0.000	0.000	0.000
27	A	42	ARG	1	0.904	0.948	17.709	14.086	14.086	0.000	0.000	0.000	0.000
28	A	43	PHE	0	-0.020	-0.017	15.412	-1.392	-1.392	0.000	0.000	0.000	0.000
29	A	44	LEU	0	-0.026	0.023	16.669	-0.353	-0.353	0.000	0.000	0.000	0.000
30	A	45	SER	0	-0.052	-0.035	15.528	-0.454	-0.454	0.000	0.000	0.000	0.000
31	A	46	GLU	-1	-0.826	-0.933	16.857	-16.372	-16.372	0.000	0.000	0.000	0.000
32	A	47	THR	0	0.011	0.004	19.957	0.583	0.583	0.000	0.000	0.000	0.000
33	A	48	GLY	0	-0.058	-0.049	19.486	-0.251	-0.251	0.000	0.000	0.000	0.000
34	A	49	LYS	0	0.042	0.052	15.887	0.597	0.597	0.000	0.000	0.000	0.000
35	A	50	ILE	0	-0.018	-0.015	15.500	0.738	0.738	0.000	0.000	0.000	0.000
36	A	51	LEU	0	0.018	0.029	11.957	-1.195	-1.195	0.000	0.000	0.000	0.000
37	A	52	PRO	0	0.049	0.040	8.961	-0.158	-0.158	0.000	0.000	0.000	0.000
38	A	53	ARG	1	0.952	0.980	8.167	21.447	21.447	0.000	0.000	0.000	0.000
40	A	55	ARG	0	0.007	0.003	5.631	-5.218	-5.218	0.000	0.000	0.000	0.000
41	A	56	THR	0	0.103	0.024	8.489	-0.115	-0.115	0.000	0.000	0.000	0.000
42	A	57	GLY	0	-0.018	0.001	9.499	0.947	0.947	0.000	0.000	0.000	0.000
43	A	58	LEU	0	0.010	0.007	10.463	1.194	1.194	0.000	0.000	0.000	0.000
44	A	59	SER	0	0.036	-0.032	12.717	-0.593	-0.593	0.000	0.000	0.000	0.000
45	A	60	GLY	0	-0.020	-0.023	14.034	0.188	0.188	0.000	0.000	0.000	0.000
46	A	61	LYS	1	0.985	0.985	15.421	13.746	13.746	0.000	0.000	0.000	0.000
47	A	62	GLU	-1	-0.744	-0.847	15.888	-15.663	-15.663	0.000	0.000	0.000	0.000
48	A	63	GLN	0	-0.005	-0.022	12.582	0.358	0.358	0.000	0.000	0.000	0.000
49	A	64	ARG	1	0.910	0.956	16.291	14.536	14.536	0.000	0.000	0.000	0.000
50	A	65	ILE	0	-0.022	0.001	19.617	0.667	0.667	0.000	0.000	0.000	0.000
51	A	66	LEU	0	0.058	0.051	15.743	0.415	0.415	0.000	0.000	0.000	0.000
52	A	67	ALA	0	0.003	0.009	19.072	0.432	0.432	0.000	0.000	0.000	0.000
53	A	68	LYS	1	0.898	0.955	20.784	11.396	11.396	0.000	0.000	0.000	0.000
54	A	69	THR	0	0.025	0.007	23.871	0.499	0.499	0.000	0.000	0.000	0.000
55	A	70	ILE	0	0.027	0.013	18.845	0.282	0.282	0.000	0.000	0.000	0.000
56	A	71	LYS	1	0.909	0.946	22.154	13.116	13.116	0.000	0.000	0.000	0.000
57	A	72	ARG	1	0.960	0.963	25.553	10.133	10.133	0.000	0.000	0.000	0.000
58	A	73	ALA	0	0.047	0.028	26.285	0.346	0.346	0.000	0.000	0.000	0.000
59	A	74	ARG	1	0.865	0.918	20.605	13.301	13.301	0.000	0.000	0.000	0.000
60	A	75	ILE	0	-0.057	-0.012	28.081	0.175	0.175	0.000	0.000	0.000	0.000
61	A	76	LEU	0	-0.008	0.006	31.337	0.232	0.232	0.000	0.000	0.000	0.000
62	A	77	GLY	0	0.049	0.043	30.707	0.238	0.238	0.000	0.000	0.000	0.000
63	A	78	LEU	0	-0.025	-0.031	30.235	-0.179	-0.179	0.000	0.000	0.000	0.000
64	A	79	LEU	0	-0.067	-0.042	24.581	-0.400	-0.400	0.000	0.000	0.000	0.000
65	A	80	PRO	0	-0.018	-0.001	24.862	0.038	0.038	0.000	0.000	0.000	0.000
66	A	81	PHE	0	-0.029	-0.011	23.588	0.016	0.016	0.000	0.000	0.000	0.000
67	A	82	THR	0	-0.026	-0.008	22.536	0.130	0.130	0.000	0.000	0.000	0.000
68	A	83	GLU	-1	-0.821	-0.896	23.519	-10.211	-10.211	0.000	0.000	0.000	0.000
69	A	84	LYS	1	0.903	0.938	24.339	9.842	9.842	0.000	0.000	0.000	0.000
70	A	85	LEU	0	-0.008	0.008	20.469	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	86	VAL	0	0.008	0.000	24.305	0.229	0.229	0.000	0.000	0.000	0.000
72	A	87	ARG	1	0.874	0.928	21.146	13.541	13.541	0.000	0.000	0.000	0.000
73	A	88	LYS	0	0.119	0.082	23.317	-0.164	-0.164	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:16:PRO)