FMO DATABASE

FMODB ID: 3K3ZL

Calculation Name: 4OWT-C-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OWT

Chain ID: C

ChEMBL ID:

UniProt ID: Q68E01

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	74
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-147956.078237
FMO2-HF: Nuclear repulsion	133576.127503
FMO2-HF: Total energy	-14379.950733
FMO2-MP2: Total energy	-14423.131859

3D Structure

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(C:63:HIS)

Summations of interaction energy for fragment #1(C:63:HIS)

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.
-11.228	-18.676	11.465	3.022	-7.038	0.022

Interaction energy analysis for fragmet #1(C:63:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.116 / q_NPA : 0.041

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

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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].
4	C	64	ILE	0	-0.031	0.142	3.621	-1.093	-0.290	0.025	-0.466	-0.362	0.001
5	C	65	ALA	0	0.143	-0.107	2.809	8.692	2.589	0.231	6.901	-1.029	-0.001
6	C	65	ALA	0	-0.047	0.120	4.856	-0.616	-0.616	0.000	0.000	0.000	0.000
7	C	66	ALA	0	0.095	-0.096	2.460	0.473	-1.077	1.007	1.629	-1.086	0.004
8	C	66	ALA	0	-0.076	0.100	2.028	-0.780	-1.826	3.710	-1.886	-0.778	0.003
9	C	67	GLN	0	0.054	-0.116	2.341	-9.203	-9.474	3.465	-1.343	-1.851	0.016
10	C	67	GLN	0	-0.074	0.078	2.037	-0.422	0.120	3.011	-1.668	-1.885	-0.002
11	C	68	GLN	0	0.102	-0.092	3.969	-3.008	-2.831	0.016	-0.145	-0.047	0.001
12	C	68	GLN	0	-0.087	0.121	6.563	-0.658	-0.658	0.000	0.000	0.000	0.000
13	C	69	LYS	0	0.118	-0.055	6.429	-1.152	-1.152	0.000	0.000	0.000	0.000
14	C	69	LYS	1	0.813	1.030	6.701	-1.515	-1.515	0.000	0.000	0.000	0.000
15	C	70	ALA	0	0.091	-0.099	6.667	-0.849	-0.849	0.000	0.000	0.000	0.000
16	C	70	ALA	0	-0.084	0.096	6.593	-0.038	-0.038	0.000	0.000	0.000	0.000
17	C	71	ALA	0	0.104	-0.099	8.005	-0.639	-0.639	0.000	0.000	0.000	0.000
18	C	71	ALA	0	-0.087	0.107	8.954	0.039	0.039	0.000	0.000	0.000	0.000
19	C	72	LEU	0	0.127	-0.098	10.017	-0.392	-0.392	0.000	0.000	0.000	0.000
20	C	72	LEU	0	-0.103	0.104	11.651	0.038	0.038	0.000	0.000	0.000	0.000
21	C	73	GLN	0	0.079	-0.072	11.367	-0.252	-0.252	0.000	0.000	0.000	0.000
22	C	73	GLN	0	-0.100	0.075	11.507	0.122	0.122	0.000	0.000	0.000	0.000
23	C	74	HIS	0	0.091	-0.083	12.232	-0.190	-0.190	0.000	0.000	0.000	0.000
24	C	74	HIS	0	-0.089	0.082	12.525	0.017	0.017	0.000	0.000	0.000	0.000
25	C	75	ALA	0	0.087	-0.106	14.019	-0.158	-0.158	0.000	0.000	0.000	0.000
26	C	75	ALA	0	-0.081	0.098	15.085	0.017	0.017	0.000	0.000	0.000	0.000
27	C	76	HIS	0	0.022	-0.098	15.898	-0.100	-0.100	0.000	0.000	0.000	0.000
28	C	76	HIS	0	-0.105	0.057	16.456	-0.006	-0.006	0.000	0.000	0.000	0.000
29	C	77	ALA	0	0.138	-0.068	16.980	-0.068	-0.068	0.000	0.000	0.000	0.000
30	C	77	ALA	0	-0.108	0.083	16.965	0.001	0.001	0.000	0.000	0.000	0.000
31	C	78	HIS	0	-0.018	-0.092	18.570	-0.068	-0.068	0.000	0.000	0.000	0.000
32	C	78	HIS	0	-0.112	0.070	16.881	-0.035	-0.035	0.000	0.000	0.000	0.000
33	C	79	SER	0	0.077	-0.078	20.197	-0.046	-0.046	0.000	0.000	0.000	0.000
34	C	79	SER	0	-0.040	0.063	20.028	0.006	0.006	0.000	0.000	0.000	0.000
35	C	80	SER	0	0.029	-0.078	21.549	0.029	0.029	0.000	0.000	0.000	0.000
36	C	80	SER	0	-0.026	0.090	25.266	-0.013	-0.013	0.000	0.000	0.000	0.000
37	C	81	GLY	0	-0.028	-0.100	22.391	-0.033	-0.033	0.000	0.000	0.000	0.000
38	C	82	TYR	0	0.168	0.019	21.235	0.043	0.043	0.000	0.000	0.000	0.000
39	C	82	TYR	0	-0.110	0.105	20.854	0.006	0.006	0.000	0.000	0.000	0.000
40	C	83	PHE	0	0.016	-0.124	17.152	-0.048	-0.048	0.000	0.000	0.000	0.000
41	C	83	PHE	0	-0.034	0.101	16.163	0.022	0.022	0.000	0.000	0.000	0.000
42	C	84	ILE	0	0.073	-0.077	15.520	-0.005	-0.005	0.000	0.000	0.000	0.000
43	C	84	ILE	0	-0.109	0.080	15.622	-0.028	-0.028	0.000	0.000	0.000	0.000
44	C	85	THR	0	0.027	-0.087	10.973	-0.102	-0.102	0.000	0.000	0.000	0.000
45	C	85	THR	0	-0.008	0.073	10.069	-0.061	-0.061	0.000	0.000	0.000	0.000
46	C	86	GLN	0	0.049	-0.107	10.909	-0.244	-0.244	0.000	0.000	0.000	0.000
47	C	86	GLN	0	-0.085	0.077	11.986	-0.163	-0.163	0.000	0.000	0.000	0.000
48	C	87	ASP	0	0.040	-0.110	7.840	0.720	0.720	0.000	0.000	0.000	0.000
49	C	87	ASP	-1	-0.946	-0.822	8.437	1.067	1.067	0.000	0.000	0.000	0.000
50	C	88	SER	0	0.077	-0.106	8.811	-0.288	-0.288	0.000	0.000	0.000	0.000
51	C	88	SER	0	-0.041	0.087	10.531	-0.073	-0.073	0.000	0.000	0.000	0.000
52	C	89	ALA	0	0.059	-0.105	7.955	0.445	0.445	0.000	0.000	0.000	0.000
53	C	89	ALA	0	-0.060	0.119	8.943	-0.065	-0.065	0.000	0.000	0.000	0.000
54	C	90	PHE	0	-0.020	-0.110	8.988	-0.155	-0.155	0.000	0.000	0.000	0.000
55	C	90	PHE	0	-0.073	0.102	13.181	-0.012	-0.012	0.000	0.000	0.000	0.000
56	C	91	GLY	0	0.106	-0.086	10.221	-0.095	-0.095	0.000	0.000	0.000	0.000
57	C	92	ASN	0	0.085	0.038	11.432	0.130	0.130	0.000	0.000	0.000	0.000
58	C	92	ASN	0	-0.145	0.053	13.554	-0.061	-0.061	0.000	0.000	0.000	0.000
59	C	93	LEU	0	0.077	-0.117	9.022	-0.176	-0.176	0.000	0.000	0.000	0.000
60	C	93	LEU	0	-0.079	0.096	6.044	0.162	0.162	0.000	0.000	0.000	0.000
61	C	94	ILE	0	0.059	-0.084	9.973	0.341	0.341	0.000	0.000	0.000	0.000
62	C	94	ILE	0	-0.074	0.083	11.263	0.003	0.003	0.000	0.000	0.000	0.000
63	C	95	LEU	0	0.049	-0.132	13.139	-0.079	-0.079	0.000	0.000	0.000	0.000
64	C	95	LEU	0	-0.047	0.134	15.353	-0.016	-0.016	0.000	0.000	0.000	0.000
65	C	96	PRO	0	0.015	-0.082	16.852	0.020	0.020	0.000	0.000	0.000	0.000
66	C	97	VAL	0	-0.001	0.004	19.934	-0.033	-0.033	0.000	0.000	0.000	0.000
67	C	97	VAL	0	-0.089	0.060	19.500	-0.003	-0.003	0.000	0.000	0.000	0.000
68	C	98	LEU	0	0.119	-0.109	22.048	0.004	0.004	0.000	0.000	0.000	0.000
69	C	98	LEU	0	-0.050	0.131	26.024	-0.004	-0.004	0.000	0.000	0.000	0.000
70	C	99	PRO	0	0.005	-0.119	23.869	0.031	0.031	0.000	0.000	0.000	0.000
71	C	100	ARG	0	0.056	0.010	23.526	-0.035	-0.035	0.000	0.000	0.000	0.000
72	C	100	ARG	1	0.882	1.063	19.395	-0.596	-0.596	0.000	0.000	0.000	0.000
73	C	101	LEU	0	-0.073	-0.120	24.697	0.025	0.025	0.000	0.000	0.000	0.000
74	C	101	LEU	0	0.083	0.052	27.155	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:63:HIS)