FMO DATABASE

FMODB ID: 537NZ

Calculation Name: 4IOH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IOH

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DJY4

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

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	118
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-897961.679555
FMO2-HF: Nuclear repulsion	850802.917663
FMO2-HF: Total energy	-47158.761892
FMO2-MP2: Total energy	-47289.733437

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(A:2:MET)

Summations of interaction energy for fragment #1(A:2: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.
-4.91	-1.569	0.962	-1.437	-2.868	-0.011

Interaction energy analysis for fragmet #1(A:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.016

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].
3	A	4	THR	0	0.018	0.010	2.588	-5.004	-2.292	0.948	-1.341	-2.320	-0.011
4	A	5	MET	0	-0.008	0.006	3.434	0.329	0.921	0.015	-0.095	-0.512	0.000
5	A	6	ASN	0	-0.016	-0.019	5.275	0.121	0.158	-0.001	-0.001	-0.036	0.000
6	A	7	VAL	0	0.007	-0.006	8.668	-0.035	-0.035	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.014	-0.005	11.138	0.077	0.077	0.000	0.000	0.000	0.000
8	A	9	GLY	0	-0.013	0.005	7.868	0.132	0.132	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.016	-0.007	7.983	0.041	0.041	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.039	-0.011	6.751	-0.325	-0.325	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.067	-0.019	7.220	0.156	0.156	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.876	-0.922	8.971	-0.342	-0.342	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.041	-0.013	12.639	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	15	CYS	0	-0.020	-0.015	15.491	0.037	0.037	0.000	0.000	0.000	0.000
15	A	17	GLN	0	0.023	0.017	20.306	0.012	0.012	0.000	0.000	0.000	0.000
16	A	18	ASN	0	-0.005	-0.007	23.972	0.021	0.021	0.000	0.000	0.000	0.000
17	A	19	PRO	0	-0.025	-0.010	26.610	0.000	0.000	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.013	0.009	20.561	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.017	0.001	23.116	0.028	0.028	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.083	0.031	22.658	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	23	PHE	0	-0.032	-0.026	23.712	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.031	-0.031	20.852	0.016	0.016	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.811	0.907	21.020	0.089	0.089	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.742	-0.864	16.838	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.017	0.009	17.493	-0.059	-0.059	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.032	-0.011	14.729	0.009	0.009	0.000	0.000	0.000	0.000
27	A	29	CYS	0	-0.048	0.035	19.838	0.020	0.020	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.854	0.917	17.176	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	31	THR	0	0.070	0.027	20.947	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	32	GLY	0	-0.006	-0.027	21.286	0.019	0.019	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.003	-0.005	22.957	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.010	0.017	25.315	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.845	-0.888	26.259	0.024	0.024	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.008	-0.005	28.054	0.006	0.006	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.000	0.003	30.418	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.019	0.021	27.445	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	39	HIS	1	0.820	0.884	26.625	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.007	-0.002	24.033	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.036	0.015	25.387	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	42	CYS	0	-0.024	-0.008	24.068	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.038	0.026	26.576	0.001	0.001	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.051	-0.039	29.844	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	45	MET	0	-0.047	-0.012	31.491	0.012	0.012	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.031	-0.017	34.687	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.034	0.007	38.314	0.003	0.003	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.787	-0.858	40.904	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.070	0.028	35.339	0.004	0.004	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.016	0.000	36.601	0.004	0.004	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.041	-0.031	40.091	0.004	0.004	0.000	0.000	0.000	0.000
50	A	52	PHE	0	0.002	0.010	40.749	0.004	0.004	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.030	0.013	37.473	0.004	0.004	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.842	0.900	40.781	0.039	0.039	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.105	-0.062	42.974	0.004	0.004	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.899	0.946	42.092	0.004	0.004	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.019	0.016	43.096	0.005	0.005	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.087	-0.067	35.720	0.004	0.004	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.700	-0.797	38.836	-0.042	-0.042	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.001	0.011	33.709	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	SER	0	0.004	-0.020	36.396	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.063	-0.049	39.028	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.051	-0.025	36.630	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.034	0.017	34.549	0.006	0.006	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.015	-0.003	34.196	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.002	0.016	33.810	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	67	TYR	0	0.025	0.012	28.520	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	GLN	0	-0.023	-0.006	29.141	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.014	0.013	29.677	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	70	PRO	0	-0.008	0.001	31.043	0.009	0.009	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.052	0.029	33.180	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.025	-0.001	31.467	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.806	0.872	32.653	0.111	0.111	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.009	-0.024	35.310	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.011	0.012	34.433	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.742	-0.856	31.064	-0.123	-0.123	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.898	0.958	26.927	0.149	0.149	0.000	0.000	0.000	0.000
76	A	78	TRP	0	0.007	-0.011	27.724	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.026	0.004	27.279	0.009	0.009	0.000	0.000	0.000	0.000
78	A	81	CYS	0	-0.071	-0.036	29.383	0.004	0.004	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.048	0.025	29.661	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	83	SER	0	0.019	0.008	31.560	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.807	0.887	34.821	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	85	TRP	0	-0.018	-0.011	33.022	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.874	0.937	35.040	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.801	-0.871	36.832	0.001	0.001	0.000	0.000	0.000	0.000
85	A	88	ALA	0	-0.004	-0.004	38.012	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.034	0.000	36.281	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.924	-0.972	39.312	0.011	0.011	0.000	0.000	0.000	0.000
88	A	91	ALA	0	-0.046	-0.024	42.279	0.001	0.001	0.000	0.000	0.000	0.000
89	A	92	GLY	0	-0.032	-0.011	42.816	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.033	-0.018	41.696	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	94	ALA	0	0.001	0.004	36.359	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	95	PRO	0	-0.025	0.002	33.998	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	96	PRO	0	0.050	0.030	33.179	0.004	0.004	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.022	-0.023	28.983	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.009	-0.017	24.032	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.033	0.018	24.828	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.921	-0.966	20.672	-0.094	-0.094	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.039	-0.027	19.848	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.061	-0.016	21.628	0.008	0.008	0.000	0.000	0.000	0.000
100	A	103	HIS	0	0.022	0.035	19.088	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.040	0.007	21.448	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	105	SER	0	0.033	0.006	23.272	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.003	-0.005	25.620	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.032	-0.024	26.036	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.943	-0.963	26.536	0.122	0.122	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.101	-0.049	29.752	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.030	-0.012	31.401	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	111	SER	0	-0.030	-0.039	32.199	0.007	0.007	0.000	0.000	0.000	0.000
109	A	112	LEU	0	0.054	0.000	27.505	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.819	-0.895	30.761	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.768	-0.866	34.107	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	115	LEU	0	0.019	0.010	28.315	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.799	0.875	29.825	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	117	ALA	0	-0.052	-0.021	32.104	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	118	HIS	0	0.001	0.010	34.176	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.058	0.043	30.294	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.059	-0.022	29.348	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	121	GLY	0	-0.042	-0.015	31.821	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:MET)