FMO DATABASE

FMODB ID: 4Q5GN

Calculation Name: 1OCP-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OCP

Chain ID: A

ChEMBL ID:

UniProt ID: P20263

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	67
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-401612.767456
FMO2-HF: Nuclear repulsion	373198.286364
FMO2-HF: Total energy	-28414.481092
FMO2-MP2: Total energy	-28495.722689

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:1:MET)

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

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.
163.558	166.308	0.249	-1.259	-1.74	-0.007

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.909

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	3	THR	0	-0.005	0.002	2.443	5.881	8.567	0.250	-1.252	-1.684	-0.007
4	A	4	LEU	0	-0.005	-0.009	4.929	-0.618	-0.554	-0.001	-0.007	-0.056	0.000
5	A	5	VAL	0	0.034	0.019	7.729	3.541	3.541	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.032	0.020	6.524	-1.251	-1.251	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.056	-0.021	8.131	-1.959	-1.959	0.000	0.000	0.000	0.000
8	A	8	ARG	1	1.017	0.998	8.471	29.689	29.689	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.963	0.977	13.050	16.913	16.913	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.939	0.957	14.912	16.232	16.232	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.991	1.004	12.751	16.202	16.202	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.990	0.979	6.278	36.061	36.061	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.025	0.022	11.763	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.052	0.040	13.181	0.217	0.217	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.090	-0.052	15.830	1.062	1.062	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.796	-0.893	14.527	-19.484	-19.484	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.029	-0.024	16.836	1.160	1.160	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.991	0.985	18.755	14.349	14.349	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.045	0.026	20.163	0.687	0.687	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.946	0.976	20.137	15.332	15.332	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.012	-0.009	22.423	0.641	0.641	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.018	0.022	24.830	0.634	0.634	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.007	0.003	25.085	0.445	0.445	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.869	-0.927	28.141	-10.060	-10.060	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.035	0.023	29.373	0.461	0.461	0.000	0.000	0.000	0.000
26	A	26	MET	0	0.023	0.014	30.306	0.401	0.401	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.048	-0.042	29.811	0.266	0.266	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.047	-0.026	33.057	0.255	0.255	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.925	0.985	35.418	8.936	8.936	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.017	-0.018	38.122	0.326	0.326	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.006	0.012	39.020	-0.207	-0.207	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.975	0.989	40.530	7.224	7.224	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.020	-0.001	36.031	0.031	0.031	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.047	0.019	38.088	0.081	0.081	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.068	0.022	36.175	-0.259	-0.259	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.075	0.045	35.484	-0.409	-0.409	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.013	0.018	34.554	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.004	-0.009	31.168	-0.294	-0.294	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.028	-0.023	30.917	-0.398	-0.398	0.000	0.000	0.000	0.000
40	A	40	HIS	0	0.028	0.013	30.730	-0.208	-0.208	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.027	-0.017	28.084	-0.276	-0.276	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.012	-0.019	26.563	-0.423	-0.423	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.022	0.004	25.578	-0.724	-0.724	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.040	-0.013	26.119	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.060	-0.025	22.019	-0.279	-0.279	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.067	0.054	21.261	-0.633	-0.633	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.093	-0.038	20.588	-0.917	-0.917	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.858	-0.927	22.208	-13.033	-13.033	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.993	0.958	24.087	9.971	9.971	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.874	-0.914	24.974	-11.703	-11.703	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.044	-0.033	20.718	-0.127	-0.127	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.015	0.011	23.985	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.915	0.949	26.528	10.438	10.438	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.032	0.009	25.325	0.210	0.210	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.070	-0.035	24.275	0.052	0.052	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.033	-0.005	26.662	0.258	0.258	0.000	0.000	0.000	0.000
57	A	57	CYS	-1	-0.826	-0.895	30.331	-9.404	-9.404	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.042	-0.019	26.908	0.327	0.327	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.856	0.918	30.313	9.799	9.799	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.874	0.943	31.839	9.126	9.126	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.054	-0.026	33.268	0.161	0.161	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.923	0.965	29.261	10.460	10.460	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.072	0.041	34.380	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.886	0.944	37.892	7.996	7.996	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.956	0.978	40.163	7.875	7.875	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.013	0.006	40.252	-0.102	-0.102	0.000	0.000	0.000	0.000
67	A	67	SER	-1	-0.891	-0.928	41.595	-7.167	-7.167	0.000	0.000	0.000	0.000

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