FMO DATABASE

FMODB ID: N14ZQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1493827.451706
FMO2-HF: Nuclear repulsion	1433727.249905
FMO2-HF: Total energy	-60100.201801
FMO2-MP2: Total energy	-60275.491649

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.
-2.408	-0.216	-0.011	-1.121	-1.06	0.006

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 : -0.028 / q_NPA : -0.017

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	-0.009	-0.005	3.789	0.034	1.853	-0.018	-0.972	-0.829	0.005
4	B	1	MET	0	0.030	0.034	6.576	0.381	0.381	0.000	0.000	0.000	0.000
5	B	2	ALA	0	-0.006	-0.009	9.591	-0.209	-0.209	0.000	0.000	0.000	0.000
6	B	3	GLY	0	0.058	0.028	11.707	0.029	0.029	0.000	0.000	0.000	0.000
7	B	4	LEU	0	0.014	0.022	13.527	-0.044	-0.044	0.000	0.000	0.000	0.000
8	B	5	GLU	-1	-0.880	-0.930	15.341	0.217	0.217	0.000	0.000	0.000	0.000
9	B	6	VAL	0	-0.015	-0.013	17.887	-0.036	-0.036	0.000	0.000	0.000	0.000
10	B	7	LEU	0	-0.005	0.000	16.275	-0.029	-0.029	0.000	0.000	0.000	0.000
11	B	8	PHE	0	0.045	0.022	19.161	-0.027	-0.027	0.000	0.000	0.000	0.000
12	B	9	ALA	0	-0.008	-0.003	20.871	-0.028	-0.028	0.000	0.000	0.000	0.000
13	B	10	SER	0	-0.112	-0.069	21.914	-0.023	-0.023	0.000	0.000	0.000	0.000
14	B	11	ALA	0	0.013	0.003	22.731	-0.017	-0.017	0.000	0.000	0.000	0.000
15	B	12	ALA	0	0.041	0.026	24.552	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	13	PRO	0	-0.036	-0.017	26.823	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	14	ALA	0	-0.058	-0.029	26.376	-0.008	-0.008	0.000	0.000	0.000	0.000
18	B	15	ILE	0	-0.023	-0.012	22.462	0.009	0.009	0.000	0.000	0.000	0.000
19	B	16	THR	0	-0.034	-0.013	26.789	-0.016	-0.016	0.000	0.000	0.000	0.000
20	B	17	CYS	0	-0.078	-0.029	27.943	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	18	ARG	1	0.934	0.938	25.217	-0.234	-0.234	0.000	0.000	0.000	0.000
22	B	19	GLN	0	0.065	0.012	23.592	0.036	0.036	0.000	0.000	0.000	0.000
23	B	20	ASP	-1	-0.713	-0.806	22.743	0.285	0.285	0.000	0.000	0.000	0.000
24	B	21	ALA	0	0.061	0.035	21.600	0.029	0.029	0.000	0.000	0.000	0.000
25	B	22	LEU	0	0.028	0.024	17.553	0.059	0.059	0.000	0.000	0.000	0.000
26	B	23	VAL	0	0.008	-0.002	17.792	0.076	0.076	0.000	0.000	0.000	0.000
27	B	24	CYS	0	-0.015	0.009	17.944	0.029	0.029	0.000	0.000	0.000	0.000
28	B	25	PHE	0	-0.012	-0.007	11.925	0.062	0.062	0.000	0.000	0.000	0.000
29	B	26	LEU	0	0.020	0.002	13.496	0.150	0.150	0.000	0.000	0.000	0.000
30	B	27	HIS	0	0.000	0.007	13.420	0.105	0.105	0.000	0.000	0.000	0.000
31	B	28	TRP	0	-0.006	-0.020	11.813	0.025	0.025	0.000	0.000	0.000	0.000
32	B	29	GLU	-1	-0.795	-0.912	7.590	3.164	3.164	0.000	0.000	0.000	0.000
33	B	30	VAL	0	-0.020	0.008	8.910	0.283	0.283	0.000	0.000	0.000	0.000
34	B	31	VAL	0	-0.008	-0.011	10.904	-0.006	-0.006	0.000	0.000	0.000	0.000
35	B	32	THR	0	-0.022	-0.020	7.466	0.127	0.127	0.000	0.000	0.000	0.000
36	B	33	HIS	1	0.783	0.893	3.135	-5.079	-4.706	0.007	-0.149	-0.231	0.001
37	B	34	GLY	0	0.014	0.015	7.482	-0.283	-0.283	0.000	0.000	0.000	0.000
38	B	35	TYR	0	-0.033	-0.010	9.882	-0.237	-0.237	0.000	0.000	0.000	0.000
39	B	36	CYS	0	-0.003	0.011	13.344	0.022	0.022	0.000	0.000	0.000	0.000
40	B	37	GLY	0	0.049	0.021	16.460	0.002	0.002	0.000	0.000	0.000	0.000
41	B	38	LEU	0	-0.038	-0.021	19.140	-0.037	-0.037	0.000	0.000	0.000	0.000
42	B	39	GLY	0	0.036	-0.001	22.449	-0.027	-0.027	0.000	0.000	0.000	0.000
43	B	40	VAL	0	0.016	0.026	23.604	0.027	0.027	0.000	0.000	0.000	0.000
44	B	41	GLY	0	0.009	0.015	25.992	-0.020	-0.020	0.000	0.000	0.000	0.000
45	B	42	ASP	-1	-0.889	-0.961	26.346	0.174	0.174	0.000	0.000	0.000	0.000
46	B	43	GLN	0	-0.071	-0.042	27.851	-0.014	-0.014	0.000	0.000	0.000	0.000
47	B	44	PRO	0	-0.027	-0.013	27.757	0.006	0.006	0.000	0.000	0.000	0.000
48	B	45	GLY	0	0.034	0.025	29.275	-0.009	-0.009	0.000	0.000	0.000	0.000
49	B	46	PRO	0	-0.002	-0.020	30.820	0.001	0.001	0.000	0.000	0.000	0.000
50	B	47	ASN	0	-0.043	-0.025	30.009	-0.009	-0.009	0.000	0.000	0.000	0.000
51	B	48	ASP	-1	-0.743	-0.825	26.894	0.172	0.172	0.000	0.000	0.000	0.000
52	B	49	LYS	1	0.865	0.928	25.432	-0.148	-0.148	0.000	0.000	0.000	0.000
53	B	50	LYS	1	0.826	0.913	18.130	-0.123	-0.123	0.000	0.000	0.000	0.000
54	B	51	SER	0	-0.023	-0.018	20.349	-0.018	-0.018	0.000	0.000	0.000	0.000
55	B	52	GLU	-1	-0.868	-0.931	15.481	0.311	0.311	0.000	0.000	0.000	0.000
56	B	53	LEU	0	-0.005	0.006	17.773	0.049	0.049	0.000	0.000	0.000	0.000
57	B	54	LEU	0	0.015	0.014	19.325	0.010	0.010	0.000	0.000	0.000	0.000
58	B	55	PRO	0	-0.010	0.006	20.747	-0.034	-0.034	0.000	0.000	0.000	0.000
59	B	56	ALA	0	0.019	-0.005	23.919	0.002	0.002	0.000	0.000	0.000	0.000
60	B	57	GLY	0	0.006	-0.003	27.540	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	58	TRP	0	-0.018	-0.009	22.483	0.007	0.007	0.000	0.000	0.000	0.000
62	B	59	ASN	0	-0.021	-0.004	25.510	0.008	0.008	0.000	0.000	0.000	0.000
63	B	60	ASN	0	-0.004	-0.009	27.114	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	61	ASN	0	0.008	0.007	29.112	-0.012	-0.012	0.000	0.000	0.000	0.000
65	B	62	LYS	1	0.849	0.912	28.336	-0.209	-0.209	0.000	0.000	0.000	0.000
66	B	63	ASP	-1	-0.864	-0.919	28.569	0.203	0.203	0.000	0.000	0.000	0.000
67	B	64	LEU	0	-0.067	-0.035	26.485	0.008	0.008	0.000	0.000	0.000	0.000
68	B	65	TYR	0	-0.006	-0.013	23.225	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	66	VAL	0	-0.010	-0.010	23.864	0.015	0.015	0.000	0.000	0.000	0.000
70	B	67	LEU	0	0.007	0.005	19.698	-0.024	-0.024	0.000	0.000	0.000	0.000
71	B	68	ARG	1	0.766	0.853	20.974	-0.173	-0.173	0.000	0.000	0.000	0.000
72	B	69	TYR	0	0.019	-0.027	16.247	0.015	0.015	0.000	0.000	0.000	0.000
73	B	70	GLU	-1	-0.808	-0.912	17.835	0.098	0.098	0.000	0.000	0.000	0.000
74	B	71	TYR	0	0.002	0.010	9.245	-0.019	-0.019	0.000	0.000	0.000	0.000
75	B	72	LYS	1	0.936	0.943	12.875	-0.090	-0.090	0.000	0.000	0.000	0.000
76	B	73	ASP	-1	-0.900	-0.930	14.731	-0.028	-0.028	0.000	0.000	0.000	0.000
77	B	74	GLY	0	0.002	-0.003	16.743	-0.040	-0.040	0.000	0.000	0.000	0.000
78	B	75	SER	0	0.001	0.002	17.829	0.015	0.015	0.000	0.000	0.000	0.000
79	B	76	ARG	1	0.777	0.867	12.331	-0.234	-0.234	0.000	0.000	0.000	0.000
80	B	77	LYS	1	0.868	0.927	17.829	-0.101	-0.101	0.000	0.000	0.000	0.000
81	B	78	LEU	0	-0.009	0.002	14.106	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	79	LEU	0	-0.039	-0.017	18.813	-0.013	-0.013	0.000	0.000	0.000	0.000
83	B	80	VAL	0	0.022	0.008	16.690	0.009	0.009	0.000	0.000	0.000	0.000
84	B	81	LYS	1	0.935	0.969	19.785	-0.256	-0.256	0.000	0.000	0.000	0.000
85	B	82	ALA	0	0.026	0.014	20.724	0.032	0.032	0.000	0.000	0.000	0.000
86	B	83	ILE	0	-0.018	-0.012	22.409	-0.027	-0.027	0.000	0.000	0.000	0.000
87	B	84	THR	0	0.011	-0.003	25.644	0.024	0.024	0.000	0.000	0.000	0.000
88	B	85	VAL	0	-0.024	-0.012	27.486	-0.019	-0.019	0.000	0.000	0.000	0.000
89	B	86	GLU	-1	-0.908	-0.956	29.228	0.176	0.176	0.000	0.000	0.000	0.000
90	B	87	SER	0	-0.036	-0.030	28.731	0.005	0.005	0.000	0.000	0.000	0.000
91	B	88	SER	0	-0.018	0.003	25.190	0.024	0.024	0.000	0.000	0.000	0.000
92	B	89	MET	0	-0.058	-0.010	22.100	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	90	ILE	0	-0.003	-0.004	22.450	0.024	0.024	0.000	0.000	0.000	0.000
94	B	91	LEU	0	-0.007	-0.010	16.451	-0.005	-0.005	0.000	0.000	0.000	0.000
95	B	92	ASN	0	-0.012	-0.012	19.488	-0.017	-0.017	0.000	0.000	0.000	0.000
96	B	93	VAL	0	0.010	0.004	15.756	0.005	0.005	0.000	0.000	0.000	0.000
97	B	94	LEU	0	0.010	0.019	18.829	-0.024	-0.024	0.000	0.000	0.000	0.000
98	B	95	GLU	-1	-0.778	-0.847	16.931	0.242	0.242	0.000	0.000	0.000	0.000
99	B	96	TYR	0	0.026	-0.002	19.923	-0.024	-0.024	0.000	0.000	0.000	0.000
100	B	97	GLY	0	0.026	0.016	21.147	-0.020	-0.020	0.000	0.000	0.000	0.000
101	B	98	SER	0	-0.084	-0.051	22.211	-0.014	-0.014	0.000	0.000	0.000	0.000
102	B	99	GLN	0	-0.002	0.004	21.739	-0.013	-0.013	0.000	0.000	0.000	0.000
103	B	100	GLN	0	0.013	0.000	18.241	-0.023	-0.023	0.000	0.000	0.000	0.000
104	B	101	VAL	0	-0.017	-0.025	20.507	0.003	0.003	0.000	0.000	0.000	0.000
105	B	102	ALA	0	-0.003	0.039	16.121	-0.014	-0.014	0.000	0.000	0.000	0.000
106	B	103	ASP	-1	-0.918	-0.977	18.146	0.326	0.326	0.000	0.000	0.000	0.000
107	B	104	LEU	0	0.031	0.021	14.831	0.031	0.031	0.000	0.000	0.000	0.000
108	B	105	THR	0	-0.001	0.012	18.880	-0.016	-0.016	0.000	0.000	0.000	0.000
109	B	106	LEU	0	-0.042	-0.016	16.520	0.016	0.016	0.000	0.000	0.000	0.000
110	B	107	ASN	0	0.045	0.009	20.849	-0.036	-0.036	0.000	0.000	0.000	0.000
111	B	108	LEU	0	-0.001	-0.015	22.406	0.029	0.029	0.000	0.000	0.000	0.000
112	B	109	ASP	-1	-0.782	-0.878	23.627	0.257	0.257	0.000	0.000	0.000	0.000
113	B	110	ASP	-1	-0.842	-0.904	21.200	0.327	0.327	0.000	0.000	0.000	0.000
114	B	111	TYR	0	-0.070	-0.067	17.294	0.029	0.029	0.000	0.000	0.000	0.000
115	B	112	ILE	0	-0.043	-0.010	19.899	0.027	0.027	0.000	0.000	0.000	0.000
116	B	113	ASP	-1	-0.858	-0.920	22.578	0.214	0.214	0.000	0.000	0.000	0.000
117	B	114	ALA	0	-0.023	-0.025	25.502	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	115	GLU	-1	-0.962	-0.969	28.282	0.161	0.161	0.000	0.000	0.000	0.000
119	B	116	HIS	0	-0.039	-0.037	26.601	-0.028	-0.028	0.000	0.000	0.000	0.000
120	B	117	LEU	0	0.002	0.000	25.411	0.018	0.018	0.000	0.000	0.000	0.000
121	B	118	GLY	0	-0.015	0.003	26.217	0.008	0.008	0.000	0.000	0.000	0.000
122	B	119	ASP	-1	-0.891	-0.940	26.287	0.176	0.176	0.000	0.000	0.000	0.000
123	B	120	PHE	0	0.028	0.003	16.695	0.020	0.020	0.000	0.000	0.000	0.000
124	B	121	HIS	0	-0.064	-0.050	19.559	0.044	0.044	0.000	0.000	0.000	0.000
125	B	122	ARG	1	0.817	0.911	21.956	-0.191	-0.191	0.000	0.000	0.000	0.000
126	B	123	THR	0	-0.016	0.014	21.492	0.001	0.001	0.000	0.000	0.000	0.000
127	B	124	TYR	0	-0.043	-0.042	17.516	0.017	0.017	0.000	0.000	0.000	0.000
128	B	125	LYS	1	0.865	0.934	19.645	-0.324	-0.324	0.000	0.000	0.000	0.000
129	B	126	ASN	0	0.013	-0.008	17.368	0.028	0.028	0.000	0.000	0.000	0.000
130	B	127	SER	0	0.063	0.025	13.802	0.052	0.052	0.000	0.000	0.000	0.000
131	B	128	GLU	-1	-0.826	-0.911	8.697	1.756	1.756	0.000	0.000	0.000	0.000
132	B	129	GLU	-1	-0.878	-0.909	10.975	0.710	0.710	0.000	0.000	0.000	0.000
133	B	130	LEU	0	0.004	0.010	13.016	0.055	0.055	0.000	0.000	0.000	0.000
134	B	131	ARG	1	0.844	0.918	5.613	-2.872	-2.872	0.000	0.000	0.000	0.000
135	B	132	SER	0	-0.043	-0.009	8.449	0.188	0.188	0.000	0.000	0.000	0.000
136	B	133	ARG	1	0.928	0.968	9.496	-0.609	-0.609	0.000	0.000	0.000	0.000
137	B	134	ILE	0	0.030	0.017	10.431	-0.093	-0.093	0.000	0.000	0.000	0.000
138	B	135	VAL	0	-0.004	-0.002	5.437	-0.056	-0.056	0.000	0.000	0.000	0.000
139	B	136	SER	0	-0.036	-0.033	8.542	-0.262	-0.262	0.000	0.000	0.000	0.000
140	B	137	GLY	0	0.019	0.016	10.638	-0.158	-0.158	0.000	0.000	0.000	0.000
141	B	138	ILE	0	-0.039	-0.030	12.125	-0.114	-0.114	0.000	0.000	0.000	0.000
142	B	139	ILE	0	-0.035	-0.021	6.924	-0.115	-0.115	0.000	0.000	0.000	0.000
143	B	140	THR	0	0.003	-0.010	8.222	0.018	0.018	0.000	0.000	0.000	0.000
144	B	141	PRO	0	0.043	0.030	9.840	-0.159	-0.159	0.000	0.000	0.000	0.000
145	B	142	ILE	0	-0.019	-0.005	12.376	-0.112	-0.112	0.000	0.000	0.000	0.000
146	B	143	HIS	0	-0.075	-0.042	8.649	0.049	0.049	0.000	0.000	0.000	0.000
147	B	144	GLU	-1	-0.853	-0.931	11.424	0.125	0.125	0.000	0.000	0.000	0.000
148	B	145	GLN	0	-0.053	-0.043	13.726	-0.091	-0.091	0.000	0.000	0.000	0.000
149	B	146	TRP	0	-0.046	-0.036	11.936	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	147	GLU	-1	-0.866	-0.929	10.790	-0.290	-0.290	0.000	0.000	0.000	0.000
151	B	148	LYS	1	0.816	0.930	14.987	-0.142	-0.142	0.000	0.000	0.000	0.000
152	B	149	ALA	0	-0.025	-0.004	18.543	-0.011	-0.011	0.000	0.000	0.000	0.000
153	B	150	ASN	0	-0.093	-0.033	17.379	-0.043	-0.043	0.000	0.000	0.000	0.000

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