FMO DATABASE

FMODB ID: J3149

Calculation Name: 4OUH-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OUH

Chain ID: B

ChEMBL ID:

UniProt ID: Q92530

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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1494461.337102
FMO2-HF: Nuclear repulsion	1434360.963371
FMO2-HF: Total energy	-60100.373731
FMO2-MP2: Total energy	-60275.659818

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(B:-2:SER)

Summations of interaction energy for fragment #1(B:-2:SER)

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.
-7.174	-3.926	0.283	-1.632	-1.899	0.015

Interaction energy analysis for fragmet #1(B:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.010

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	B	0	PRO	0	-0.007	-0.003	3.854	0.816	2.342	-0.013	-0.798	-0.715	0.004
4	B	1	MET	0	0.015	0.026	6.691	0.290	0.290	0.000	0.000	0.000	0.000
5	B	2	ALA	0	-0.005	-0.006	9.571	-0.271	-0.271	0.000	0.000	0.000	0.000
6	B	3	GLY	0	0.051	0.028	11.823	0.072	0.072	0.000	0.000	0.000	0.000
7	B	4	LEU	0	0.018	0.020	13.291	-0.055	-0.055	0.000	0.000	0.000	0.000
8	B	5	GLU	-1	-0.859	-0.916	15.104	0.259	0.259	0.000	0.000	0.000	0.000
9	B	6	VAL	0	-0.012	-0.007	17.967	-0.046	-0.046	0.000	0.000	0.000	0.000
10	B	7	LEU	0	-0.008	0.005	16.172	-0.036	-0.036	0.000	0.000	0.000	0.000
11	B	8	PHE	0	0.053	0.019	18.961	-0.038	-0.038	0.000	0.000	0.000	0.000
12	B	9	ALA	0	-0.012	-0.007	20.721	-0.036	-0.036	0.000	0.000	0.000	0.000
13	B	10	SER	0	-0.108	-0.071	21.936	-0.024	-0.024	0.000	0.000	0.000	0.000
14	B	11	ALA	0	0.011	0.003	22.265	-0.019	-0.019	0.000	0.000	0.000	0.000
15	B	12	ALA	0	0.045	0.033	24.185	-0.009	-0.009	0.000	0.000	0.000	0.000
16	B	13	PRO	0	-0.055	-0.028	26.540	-0.011	-0.011	0.000	0.000	0.000	0.000
17	B	14	ALA	0	-0.053	-0.028	26.229	-0.011	-0.011	0.000	0.000	0.000	0.000
18	B	15	ILE	0	-0.012	-0.008	22.041	0.011	0.011	0.000	0.000	0.000	0.000
19	B	16	THR	0	-0.047	-0.040	26.336	-0.024	-0.024	0.000	0.000	0.000	0.000
20	B	17	CYS	0	-0.062	-0.014	27.331	-0.012	-0.012	0.000	0.000	0.000	0.000
21	B	18	ARG	1	0.915	0.923	24.588	-0.252	-0.252	0.000	0.000	0.000	0.000
22	B	19	GLN	0	0.072	0.014	23.015	0.043	0.043	0.000	0.000	0.000	0.000
23	B	20	ASP	-1	-0.720	-0.799	22.307	0.352	0.352	0.000	0.000	0.000	0.000
24	B	21	ALA	0	0.066	0.041	21.275	0.039	0.039	0.000	0.000	0.000	0.000
25	B	22	LEU	0	0.033	0.024	17.057	0.072	0.072	0.000	0.000	0.000	0.000
26	B	23	VAL	0	-0.015	-0.009	17.425	0.097	0.097	0.000	0.000	0.000	0.000
27	B	24	CYS	0	0.000	0.005	17.709	0.048	0.048	0.000	0.000	0.000	0.000
28	B	25	PHE	0	-0.030	-0.010	11.802	0.088	0.088	0.000	0.000	0.000	0.000
29	B	26	LEU	0	0.026	0.002	13.267	0.198	0.198	0.000	0.000	0.000	0.000
30	B	27	HIS	0	-0.008	0.007	13.071	0.147	0.147	0.000	0.000	0.000	0.000
31	B	28	TRP	0	0.006	-0.018	11.546	0.056	0.056	0.000	0.000	0.000	0.000
32	B	29	GLU	-1	-0.763	-0.889	7.288	4.384	4.384	0.000	0.000	0.000	0.000
33	B	30	VAL	0	-0.010	0.008	8.449	0.470	0.470	0.000	0.000	0.000	0.000
34	B	31	VAL	0	-0.014	-0.004	10.088	0.072	0.072	0.000	0.000	0.000	0.000
35	B	32	THR	0	-0.016	-0.027	7.177	0.253	0.253	0.000	0.000	0.000	0.000
36	B	33	HIS	1	0.779	0.912	2.755	-11.379	-9.772	0.298	-0.828	-1.078	0.011
37	B	34	GLY	0	0.017	0.017	6.719	-0.405	-0.405	0.000	0.000	0.000	0.000
38	B	35	TYR	0	-0.047	-0.017	9.767	-0.336	-0.336	0.000	0.000	0.000	0.000
39	B	36	CYS	0	-0.006	0.013	12.928	0.020	0.020	0.000	0.000	0.000	0.000
40	B	37	GLY	0	0.062	0.029	16.119	0.001	0.001	0.000	0.000	0.000	0.000
41	B	38	LEU	0	-0.050	-0.026	18.671	-0.042	-0.042	0.000	0.000	0.000	0.000
42	B	39	GLY	0	0.039	0.000	22.031	-0.034	-0.034	0.000	0.000	0.000	0.000
43	B	40	VAL	0	0.025	0.028	23.359	0.034	0.034	0.000	0.000	0.000	0.000
44	B	41	GLY	0	0.027	0.021	25.786	-0.023	-0.023	0.000	0.000	0.000	0.000
45	B	42	ASP	-1	-0.803	-0.913	25.673	0.249	0.249	0.000	0.000	0.000	0.000
46	B	43	GLN	0	-0.069	-0.034	26.941	-0.016	-0.016	0.000	0.000	0.000	0.000
47	B	44	PRO	0	-0.020	-0.017	26.869	0.006	0.006	0.000	0.000	0.000	0.000
48	B	45	GLY	0	0.033	0.026	28.699	-0.015	-0.015	0.000	0.000	0.000	0.000
49	B	46	PRO	0	-0.005	-0.011	30.271	0.008	0.008	0.000	0.000	0.000	0.000
50	B	47	ASN	0	0.025	-0.001	29.638	-0.009	-0.009	0.000	0.000	0.000	0.000
51	B	48	ASP	-1	-0.728	-0.824	26.136	0.261	0.261	0.000	0.000	0.000	0.000
52	B	49	LYS	1	0.785	0.881	25.003	-0.225	-0.225	0.000	0.000	0.000	0.000
53	B	50	LYS	1	0.800	0.907	18.263	-0.277	-0.277	0.000	0.000	0.000	0.000
54	B	51	SER	0	0.002	0.004	20.190	-0.021	-0.021	0.000	0.000	0.000	0.000
55	B	52	GLU	-1	-0.872	-0.940	15.413	0.530	0.530	0.000	0.000	0.000	0.000
56	B	53	LEU	0	0.000	0.007	17.128	0.063	0.063	0.000	0.000	0.000	0.000
57	B	54	LEU	0	0.019	0.016	19.022	0.016	0.016	0.000	0.000	0.000	0.000
58	B	55	PRO	0	-0.017	-0.002	20.291	-0.046	-0.046	0.000	0.000	0.000	0.000
59	B	56	ALA	0	0.006	-0.007	23.472	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	57	GLY	0	0.018	0.007	27.194	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	58	TRP	0	-0.030	-0.018	22.482	0.006	0.006	0.000	0.000	0.000	0.000
62	B	59	ASN	0	0.007	0.011	24.979	0.014	0.014	0.000	0.000	0.000	0.000
63	B	60	ASN	0	-0.015	-0.012	26.879	-0.013	-0.013	0.000	0.000	0.000	0.000
64	B	61	ASN	0	-0.002	0.003	28.850	-0.015	-0.015	0.000	0.000	0.000	0.000
65	B	62	LYS	1	0.872	0.919	28.039	-0.256	-0.256	0.000	0.000	0.000	0.000
66	B	63	ASP	-1	-0.875	-0.924	28.448	0.238	0.238	0.000	0.000	0.000	0.000
67	B	64	LEU	0	-0.044	-0.026	26.430	0.008	0.008	0.000	0.000	0.000	0.000
68	B	65	TYR	0	0.013	-0.001	23.143	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	66	VAL	0	-0.027	-0.028	23.528	0.012	0.012	0.000	0.000	0.000	0.000
70	B	67	LEU	0	-0.003	0.005	19.519	-0.025	-0.025	0.000	0.000	0.000	0.000
71	B	68	ARG	1	0.753	0.851	20.638	-0.264	-0.264	0.000	0.000	0.000	0.000
72	B	69	TYR	0	0.036	-0.016	15.661	0.013	0.013	0.000	0.000	0.000	0.000
73	B	70	GLU	-1	-0.818	-0.895	17.304	0.206	0.206	0.000	0.000	0.000	0.000
74	B	71	TYR	0	0.027	0.027	9.482	-0.010	-0.010	0.000	0.000	0.000	0.000
75	B	72	LYS	1	0.892	0.931	13.767	-0.327	-0.327	0.000	0.000	0.000	0.000
76	B	73	ASP	-1	-0.857	-0.921	15.138	0.132	0.132	0.000	0.000	0.000	0.000
77	B	74	GLY	0	0.014	0.002	17.052	-0.053	-0.053	0.000	0.000	0.000	0.000
78	B	75	SER	0	-0.028	-0.016	18.255	0.025	0.025	0.000	0.000	0.000	0.000
79	B	76	ARG	1	0.793	0.870	12.300	-0.405	-0.405	0.000	0.000	0.000	0.000
80	B	77	LYS	1	0.867	0.922	17.276	-0.163	-0.163	0.000	0.000	0.000	0.000
81	B	78	LEU	0	0.010	0.001	13.645	-0.019	-0.019	0.000	0.000	0.000	0.000
82	B	79	LEU	0	-0.055	-0.021	18.329	-0.020	-0.020	0.000	0.000	0.000	0.000
83	B	80	VAL	0	0.027	0.015	16.359	0.009	0.009	0.000	0.000	0.000	0.000
84	B	81	LYS	1	0.846	0.910	19.426	-0.323	-0.323	0.000	0.000	0.000	0.000
85	B	82	ALA	0	0.019	0.010	20.368	0.038	0.038	0.000	0.000	0.000	0.000
86	B	83	ILE	0	-0.019	-0.002	22.299	-0.024	-0.024	0.000	0.000	0.000	0.000
87	B	84	THR	0	-0.010	-0.025	25.558	0.022	0.022	0.000	0.000	0.000	0.000
88	B	85	VAL	0	-0.017	-0.011	27.233	-0.020	-0.020	0.000	0.000	0.000	0.000
89	B	86	GLU	-1	-0.913	-0.953	28.735	0.189	0.189	0.000	0.000	0.000	0.000
90	B	87	SER	0	-0.024	-0.024	27.826	0.004	0.004	0.000	0.000	0.000	0.000
91	B	88	SER	0	-0.023	0.000	24.653	0.026	0.026	0.000	0.000	0.000	0.000
92	B	89	MET	0	-0.054	-0.015	21.870	0.001	0.001	0.000	0.000	0.000	0.000
93	B	90	ILE	0	0.018	0.016	21.962	0.027	0.027	0.000	0.000	0.000	0.000
94	B	91	LEU	0	0.002	0.003	16.191	-0.009	-0.009	0.000	0.000	0.000	0.000
95	B	92	ASN	0	-0.028	-0.021	19.285	-0.029	-0.029	0.000	0.000	0.000	0.000
96	B	93	VAL	0	0.008	0.004	15.518	0.016	0.016	0.000	0.000	0.000	0.000
97	B	94	LEU	0	0.037	0.027	18.553	-0.031	-0.031	0.000	0.000	0.000	0.000
98	B	95	GLU	-1	-0.777	-0.859	16.305	0.395	0.395	0.000	0.000	0.000	0.000
99	B	96	TYR	0	0.023	0.003	19.620	-0.032	-0.032	0.000	0.000	0.000	0.000
100	B	97	GLY	0	0.027	0.020	20.679	-0.027	-0.027	0.000	0.000	0.000	0.000
101	B	98	SER	0	-0.083	-0.051	21.737	-0.022	-0.022	0.000	0.000	0.000	0.000
102	B	99	GLN	0	0.015	0.010	21.337	-0.024	-0.024	0.000	0.000	0.000	0.000
103	B	100	GLN	0	0.009	0.019	17.593	-0.044	-0.044	0.000	0.000	0.000	0.000
104	B	101	VAL	0	-0.023	-0.009	19.892	0.011	0.011	0.000	0.000	0.000	0.000
105	B	102	ALA	0	-0.012	0.011	16.031	-0.021	-0.021	0.000	0.000	0.000	0.000
106	B	103	ASP	-1	-0.928	-0.986	18.093	0.381	0.381	0.000	0.000	0.000	0.000
107	B	104	LEU	0	0.016	0.013	13.867	0.032	0.032	0.000	0.000	0.000	0.000
108	B	105	THR	0	0.021	0.016	17.861	0.000	0.000	0.000	0.000	0.000	0.000
109	B	106	LEU	0	-0.053	-0.022	16.208	0.016	0.016	0.000	0.000	0.000	0.000
110	B	107	ASN	0	0.046	0.007	20.386	-0.029	-0.029	0.000	0.000	0.000	0.000
111	B	108	LEU	0	-0.028	-0.028	21.687	0.038	0.038	0.000	0.000	0.000	0.000
112	B	109	ASP	-1	-0.787	-0.869	22.999	0.277	0.277	0.000	0.000	0.000	0.000
113	B	110	ASP	-1	-0.839	-0.889	20.576	0.323	0.323	0.000	0.000	0.000	0.000
114	B	111	TYR	0	-0.065	-0.070	16.769	0.018	0.018	0.000	0.000	0.000	0.000
115	B	112	ILE	0	-0.030	0.001	19.262	0.039	0.039	0.000	0.000	0.000	0.000
116	B	113	ASP	-1	-0.831	-0.904	22.087	0.215	0.215	0.000	0.000	0.000	0.000
117	B	114	ALA	0	-0.011	-0.020	25.258	0.003	0.003	0.000	0.000	0.000	0.000
118	B	115	GLU	-1	-0.945	-0.963	28.190	0.168	0.168	0.000	0.000	0.000	0.000
119	B	116	HIS	0	-0.025	-0.026	26.600	-0.026	-0.026	0.000	0.000	0.000	0.000
120	B	117	LEU	0	-0.011	0.005	25.043	0.021	0.021	0.000	0.000	0.000	0.000
121	B	118	GLY	0	0.013	0.019	25.915	0.012	0.012	0.000	0.000	0.000	0.000
122	B	119	ASP	-1	-0.867	-0.915	26.161	0.196	0.196	0.000	0.000	0.000	0.000
123	B	120	PHE	0	0.041	0.012	16.645	0.020	0.020	0.000	0.000	0.000	0.000
124	B	121	HIS	0	-0.085	-0.065	19.246	0.043	0.043	0.000	0.000	0.000	0.000
125	B	122	ARG	1	0.770	0.876	21.554	-0.214	-0.214	0.000	0.000	0.000	0.000
126	B	123	THR	0	-0.054	-0.022	21.515	0.003	0.003	0.000	0.000	0.000	0.000
127	B	124	TYR	0	-0.056	-0.043	17.502	0.028	0.028	0.000	0.000	0.000	0.000
128	B	125	LYS	1	0.821	0.899	19.323	-0.347	-0.347	0.000	0.000	0.000	0.000
129	B	126	ASN	0	0.014	-0.004	17.364	0.031	0.031	0.000	0.000	0.000	0.000
130	B	127	SER	0	0.048	0.026	14.089	0.056	0.056	0.000	0.000	0.000	0.000
131	B	128	GLU	-1	-0.806	-0.900	7.885	1.627	1.627	0.000	0.000	0.000	0.000
132	B	129	GLU	-1	-0.876	-0.903	10.487	0.675	0.675	0.000	0.000	0.000	0.000
133	B	130	LEU	0	0.027	0.031	12.239	0.086	0.086	0.000	0.000	0.000	0.000
134	B	131	ARG	1	0.797	0.882	5.220	-3.302	-3.261	-0.001	-0.002	-0.037	0.000
135	B	132	SER	0	-0.055	-0.025	7.879	0.244	0.244	0.000	0.000	0.000	0.000
136	B	133	ARG	1	0.919	0.967	8.938	-0.616	-0.616	0.000	0.000	0.000	0.000
137	B	134	ILE	0	0.023	0.007	10.027	-0.085	-0.085	0.000	0.000	0.000	0.000
138	B	135	VAL	0	-0.005	-0.011	4.511	-0.073	0.001	-0.001	-0.004	-0.069	0.000
139	B	136	SER	0	-0.035	-0.040	7.740	-0.334	-0.334	0.000	0.000	0.000	0.000
140	B	137	GLY	0	0.017	0.017	9.798	-0.174	-0.174	0.000	0.000	0.000	0.000
141	B	138	ILE	0	-0.039	-0.025	11.496	-0.125	-0.125	0.000	0.000	0.000	0.000
142	B	139	ILE	0	-0.028	-0.015	6.324	-0.109	-0.109	0.000	0.000	0.000	0.000
143	B	140	THR	0	0.001	0.007	7.723	0.012	0.012	0.000	0.000	0.000	0.000
144	B	141	PRO	0	0.049	0.029	9.551	-0.155	-0.155	0.000	0.000	0.000	0.000
145	B	142	ILE	0	-0.026	-0.005	11.899	-0.116	-0.116	0.000	0.000	0.000	0.000
146	B	143	HIS	0	-0.075	-0.034	8.285	0.132	0.132	0.000	0.000	0.000	0.000
147	B	144	GLU	-1	-0.860	-0.947	10.998	0.078	0.078	0.000	0.000	0.000	0.000
148	B	145	GLN	0	-0.050	-0.046	13.651	-0.105	-0.105	0.000	0.000	0.000	0.000
149	B	146	TRP	0	-0.022	-0.018	12.218	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	147	GLU	-1	-0.868	-0.933	10.578	-0.384	-0.384	0.000	0.000	0.000	0.000
151	B	148	LYS	1	0.792	0.899	14.794	-0.182	-0.182	0.000	0.000	0.000	0.000
152	B	149	ALA	0	-0.017	0.004	17.969	-0.011	-0.011	0.000	0.000	0.000	0.000
153	B	150	ASN	0	-0.119	-0.050	17.262	-0.038	-0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-2:SER)