FMO DATABASE

FMODB ID: 221KR

Calculation Name: 4O2H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O2H

Chain ID: A

ChEMBL ID:

UniProt ID: B4EMD1

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	137
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1014896.579546
FMO2-HF: Nuclear repulsion	965767.191806
FMO2-HF: Total energy	-49129.38774
FMO2-MP2: Total energy	-49275.005276

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:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-1.955	2.482	1.438	-2.369	-3.505	0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.023

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	PRO	0	0.067	0.001	3.656	0.911	3.143	0.025	-1.261	-0.997	0.006
4	A	5	LEU	0	0.001	0.000	6.213	0.187	0.187	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.027	-0.008	2.536	-1.731	-0.713	1.388	-0.718	-1.687	0.007
6	A	7	HIS	0	-0.048	-0.001	3.233	-1.490	-0.303	0.025	-0.390	-0.821	0.001
7	A	8	PRO	0	0.012	0.002	5.527	0.271	0.271	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.027	0.017	8.251	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.086	-0.014	11.564	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.050	0.014	13.830	0.040	0.040	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.052	-0.035	17.289	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.006	-0.008	19.704	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.015	-0.018	20.663	0.012	0.012	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.821	-0.887	23.204	-0.080	-0.080	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.003	0.005	24.455	0.007	0.007	0.000	0.000	0.000	0.000
16	A	17	TYR	0	0.004	0.005	24.755	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.018	-0.009	19.486	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.732	0.804	20.791	0.114	0.114	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.013	-0.003	19.640	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.030	0.014	21.876	0.016	0.016	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.824	-0.927	23.798	-0.088	-0.088	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.010	-0.005	24.871	0.007	0.007	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.013	-0.015	20.703	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.021	-0.001	22.412	0.008	0.008	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.025	0.010	25.355	0.011	0.011	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.030	-0.017	22.905	0.007	0.007	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.027	0.001	22.263	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.014	0.011	21.838	0.006	0.006	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.035	-0.013	23.627	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.890	-0.935	24.457	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	HIS	0	0.047	0.037	27.618	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.080	-0.030	28.135	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.028	-0.025	30.857	0.004	0.004	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.066	0.014	34.518	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.003	0.017	37.838	0.003	0.003	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.015	-0.011	41.250	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.816	-0.911	44.102	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.041	-0.038	45.974	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.015	0.008	48.478	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.050	0.034	44.099	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.060	-0.033	48.175	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.052	-0.034	50.289	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.883	-0.933	48.704	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.008	-0.009	47.042	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.784	0.887	51.466	0.007	0.007	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.951	-0.959	54.887	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.099	-0.054	52.884	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.035	-0.018	54.598	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.018	0.024	49.610	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.815	-0.883	53.543	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.012	0.014	49.895	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.902	0.956	50.137	0.009	0.009	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.017	-0.023	47.192	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.046	0.023	45.801	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.030	0.019	43.078	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.089	0.079	36.897	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.025	-0.029	35.291	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.753	-0.838	31.575	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	60	TRP	0	0.011	0.010	29.265	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	HIS	0	0.016	0.005	24.798	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.925	0.972	18.826	0.090	0.090	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.028	0.004	18.968	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.027	-0.014	15.950	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.033	0.008	13.285	0.039	0.039	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.003	0.003	7.913	-0.061	-0.061	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.004	-0.003	9.990	-0.081	-0.081	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.045	-0.020	11.130	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.044	0.027	14.760	0.039	0.039	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.021	-0.019	17.028	0.006	0.006	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.022	-0.007	19.924	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.017	-0.001	23.073	0.009	0.009	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.009	-0.025	26.725	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.031	0.022	29.811	0.005	0.005	0.000	0.000	0.000	0.000
74	A	75	TRP	0	-0.045	-0.027	32.208	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.816	-0.899	36.799	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	77	TRP	0	-0.099	-0.058	39.418	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	TYR	0	0.052	-0.002	42.199	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.048	-0.004	45.376	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.818	-0.904	47.273	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.779	0.840	50.250	0.009	0.009	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.045	-0.021	53.445	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.018	-0.011	50.370	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.037	-0.003	49.685	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.002	0.007	45.286	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.013	-0.002	42.020	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.024	-0.010	43.169	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.004	0.007	36.874	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.029	-0.002	41.075	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.040	0.023	42.105	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.060	-0.024	40.096	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.944	-0.960	38.345	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.038	-0.038	32.606	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.784	0.870	31.620	0.017	0.017	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.002	-0.014	28.290	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	ASN	0	0.009	0.015	22.905	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.009	0.010	24.483	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.010	0.019	25.258	0.008	0.008	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.010	-0.001	25.302	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.005	0.001	21.712	0.004	0.004	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.832	-0.949	26.331	-0.115	-0.115	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.046	-0.026	25.638	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.903	0.947	25.177	0.087	0.087	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.002	0.014	23.819	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.033	-0.004	24.560	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.772	-0.858	26.802	-0.103	-0.103	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.052	-0.033	28.783	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.022	0.014	31.146	0.006	0.006	0.000	0.000	0.000	0.000
108	A	109	MET	0	0.058	0.022	31.450	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.042	0.024	33.662	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.936	0.963	32.303	0.079	0.079	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.009	-0.010	28.932	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.020	0.013	31.424	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.020	0.020	33.822	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.018	-0.011	30.138	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.009	-0.010	27.693	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.053	0.029	31.225	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.019	-0.004	33.372	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.836	0.910	26.287	0.064	0.064	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.012	-0.002	31.123	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.022	-0.007	33.086	0.004	0.004	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.050	-0.021	32.018	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.074	-0.034	28.212	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.891	-0.942	32.349	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	125	TRP	0	0.029	0.001	34.437	0.005	0.005	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.026	-0.023	35.566	0.003	0.003	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.029	0.031	37.197	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.005	-0.015	34.349	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.002	0.007	36.305	0.003	0.003	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.006	-0.007	38.390	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.011	0.001	37.892	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.031	-0.012	36.835	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.060	-0.037	38.819	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.040	-0.011	42.297	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.036	0.025	40.502	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.046	-0.033	38.665	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.118	-0.054	42.898	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.997	-0.977	43.454	0.012	0.012	0.000	0.000	0.000	0.000

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