FMO DATABASE

FMODB ID: 3951L

Calculation Name: 3OOP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OOP

Chain ID: A

ChEMBL ID:

UniProt ID: Q926T1

Base Structure: X-ray

Registration Date: 2023-09-20

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	143
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1198619.954135
FMO2-HF: Nuclear repulsion	1140828.832971
FMO2-HF: Total energy	-57791.121164
FMO2-MP2: Total energy	-57958.924211

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:SER)

Summations of interaction energy for fragment #1(A:-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.
-1.494	0.752	1.395	-1.219	-2.422	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.000

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	0	ALA	0	0.068	0.035	3.848	-2.131	-0.821	0.003	-0.530	-0.783	0.000
4	A	1	MET	0	0.015	0.010	2.174	-0.525	0.148	1.392	-0.597	-1.468	-0.002
5	A	2	ARG	1	0.852	0.915	3.823	1.858	2.121	0.000	-0.092	-0.171	0.000
6	A	3	GLY	0	0.012	0.016	5.605	0.672	0.672	0.000	0.000	0.000	0.000
7	A	4	TYR	0	0.040	0.012	7.103	0.184	0.184	0.000	0.000	0.000	0.000
8	A	5	TYR	0	-0.022	0.003	7.600	0.186	0.186	0.000	0.000	0.000	0.000
9	A	6	ASP	-1	-0.796	-0.898	9.233	-1.051	-1.051	0.000	0.000	0.000	0.000
10	A	7	GLU	-1	-0.910	-0.944	11.421	-0.363	-0.363	0.000	0.000	0.000	0.000
11	A	8	ILE	0	0.017	0.008	11.142	0.102	0.102	0.000	0.000	0.000	0.000
12	A	9	SER	0	-0.087	-0.055	13.339	0.104	0.104	0.000	0.000	0.000	0.000
13	A	10	PHE	0	-0.024	-0.011	15.155	0.099	0.099	0.000	0.000	0.000	0.000
14	A	11	ASP	-1	-0.832	-0.932	17.012	-0.309	-0.309	0.000	0.000	0.000	0.000
15	A	12	VAL	0	-0.026	0.005	17.345	0.053	0.053	0.000	0.000	0.000	0.000
16	A	13	ASN	0	0.009	0.016	19.557	0.079	0.079	0.000	0.000	0.000	0.000
17	A	14	THR	0	-0.043	-0.029	21.379	0.042	0.042	0.000	0.000	0.000	0.000
18	A	15	THR	0	0.021	-0.007	21.806	0.042	0.042	0.000	0.000	0.000	0.000
19	A	16	ALA	0	0.055	0.021	23.708	0.026	0.026	0.000	0.000	0.000	0.000
20	A	17	LYS	1	0.855	0.925	24.443	0.288	0.288	0.000	0.000	0.000	0.000
21	A	18	LYS	1	0.914	0.955	27.127	0.187	0.187	0.000	0.000	0.000	0.000
22	A	19	MET	0	0.028	0.012	26.411	0.009	0.009	0.000	0.000	0.000	0.000
23	A	20	HIS	0	0.064	0.033	29.724	0.010	0.010	0.000	0.000	0.000	0.000
24	A	21	LEU	0	-0.004	-0.013	31.252	0.015	0.015	0.000	0.000	0.000	0.000
25	A	22	PHE	0	-0.099	-0.044	32.737	0.015	0.015	0.000	0.000	0.000	0.000
26	A	23	LEU	0	0.084	0.042	33.157	0.009	0.009	0.000	0.000	0.000	0.000
27	A	24	MET	0	-0.022	0.004	35.928	0.011	0.011	0.000	0.000	0.000	0.000
28	A	25	ARG	1	0.872	0.933	34.079	0.135	0.135	0.000	0.000	0.000	0.000
29	A	26	SER	0	-0.058	-0.029	38.699	0.008	0.008	0.000	0.000	0.000	0.000
30	A	27	ILE	0	0.071	0.036	40.510	0.005	0.005	0.000	0.000	0.000	0.000
31	A	28	ALA	0	-0.035	-0.022	41.961	0.004	0.004	0.000	0.000	0.000	0.000
32	A	29	SER	0	-0.068	-0.027	43.855	0.003	0.003	0.000	0.000	0.000	0.000
33	A	30	TYR	0	0.004	0.009	46.409	0.004	0.004	0.000	0.000	0.000	0.000
34	A	31	ASP	-1	-0.834	-0.913	48.252	-0.075	-0.075	0.000	0.000	0.000	0.000
35	A	32	VAL	0	-0.010	0.001	45.533	0.000	0.000	0.000	0.000	0.000	0.000
36	A	33	THR	0	0.042	0.026	44.984	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	34	PRO	0	0.079	0.016	39.592	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	35	GLU	-1	-0.837	-0.882	41.192	-0.101	-0.101	0.000	0.000	0.000	0.000
39	A	36	GLN	0	0.014	-0.009	42.731	0.001	0.001	0.000	0.000	0.000	0.000
40	A	37	TRP	0	0.043	0.016	39.349	0.004	0.004	0.000	0.000	0.000	0.000
41	A	38	SER	0	-0.046	-0.035	39.897	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	39	VAL	0	-0.026	-0.012	41.259	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	40	LEU	0	0.028	0.016	44.396	0.001	0.001	0.000	0.000	0.000	0.000
44	A	41	GLU	-1	-0.898	-0.941	38.489	-0.149	-0.149	0.000	0.000	0.000	0.000
45	A	42	GLY	0	0.028	0.009	41.983	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	43	ILE	0	-0.031	-0.027	42.744	0.001	0.001	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.835	-0.901	44.989	-0.111	-0.111	0.000	0.000	0.000	0.000
48	A	45	ALA	0	-0.012	0.004	41.590	0.000	0.000	0.000	0.000	0.000	0.000
49	A	46	ASN	0	-0.109	-0.076	41.445	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	47	GLU	-1	-0.803	-0.836	45.401	-0.087	-0.087	0.000	0.000	0.000	0.000
51	A	48	PRO	0	-0.005	-0.007	49.197	0.000	0.000	0.000	0.000	0.000	0.000
52	A	49	ILE	0	0.015	0.020	44.129	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	50	SER	0	0.026	0.008	47.394	0.003	0.003	0.000	0.000	0.000	0.000
54	A	51	GLN	0	0.054	0.005	47.362	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	52	LYS	1	0.832	0.904	44.139	0.114	0.114	0.000	0.000	0.000	0.000
56	A	53	GLU	-1	-0.739	-0.873	43.323	-0.123	-0.123	0.000	0.000	0.000	0.000
57	A	54	ILE	0	0.048	0.040	42.342	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	55	ALA	0	0.001	0.025	41.965	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	56	LEU	0	-0.017	-0.011	38.884	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	57	TRP	0	0.016	0.029	37.671	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	58	THR	0	-0.060	-0.055	37.482	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	59	LYS	1	0.839	0.924	33.595	0.179	0.179	0.000	0.000	0.000	0.000
63	A	60	LYS	1	0.873	0.955	37.361	0.136	0.136	0.000	0.000	0.000	0.000
64	A	61	ASP	-1	-0.776	-0.860	40.266	-0.106	-0.106	0.000	0.000	0.000	0.000
65	A	62	THR	0	0.053	0.006	42.692	0.000	0.000	0.000	0.000	0.000	0.000
66	A	63	PRO	0	-0.010	-0.003	45.920	0.003	0.003	0.000	0.000	0.000	0.000
67	A	64	THR	0	-0.042	-0.039	42.832	0.005	0.005	0.000	0.000	0.000	0.000
68	A	65	VAL	0	0.004	0.002	43.955	0.002	0.002	0.000	0.000	0.000	0.000
69	A	66	ASN	0	0.005	0.007	46.400	0.000	0.000	0.000	0.000	0.000	0.000
70	A	67	ARG	1	0.865	0.912	45.210	0.094	0.094	0.000	0.000	0.000	0.000
71	A	68	ILE	0	-0.033	-0.008	44.301	0.003	0.003	0.000	0.000	0.000	0.000
72	A	69	VAL	0	0.036	0.016	48.454	0.002	0.002	0.000	0.000	0.000	0.000
73	A	70	ASP	-1	-0.792	-0.892	50.657	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	71	VAL	0	-0.111	-0.058	50.991	0.004	0.004	0.000	0.000	0.000	0.000
75	A	72	LEU	0	0.028	0.005	47.722	0.002	0.002	0.000	0.000	0.000	0.000
76	A	73	LEU	0	-0.043	-0.011	52.348	0.002	0.002	0.000	0.000	0.000	0.000
77	A	74	ARG	1	0.886	0.954	54.977	0.068	0.068	0.000	0.000	0.000	0.000
78	A	75	LYS	1	0.797	0.910	50.496	0.080	0.080	0.000	0.000	0.000	0.000
79	A	76	GLU	-1	-0.865	-0.913	56.016	-0.060	-0.060	0.000	0.000	0.000	0.000
80	A	77	LEU	0	-0.006	0.021	51.222	0.000	0.000	0.000	0.000	0.000	0.000
81	A	78	ILE	0	-0.014	-0.010	50.536	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	79	VAL	0	0.010	0.016	53.954	0.003	0.003	0.000	0.000	0.000	0.000
83	A	80	ARG	1	0.783	0.857	53.431	0.071	0.071	0.000	0.000	0.000	0.000
84	A	81	GLU	-1	-0.910	-0.944	56.197	-0.064	-0.064	0.000	0.000	0.000	0.000
85	A	82	ILE	0	-0.031	-0.023	56.944	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	83	SER	0	-0.030	-0.042	58.242	0.001	0.001	0.000	0.000	0.000	0.000
87	A	84	THR	0	0.018	0.017	55.044	0.000	0.000	0.000	0.000	0.000	0.000
88	A	85	GLU	-1	-0.839	-0.908	51.371	-0.092	-0.092	0.000	0.000	0.000	0.000
89	A	86	ASP	-1	-0.870	-0.922	55.120	-0.070	-0.070	0.000	0.000	0.000	0.000
90	A	87	ARG	1	0.796	0.895	52.974	0.084	0.084	0.000	0.000	0.000	0.000
91	A	88	ARG	1	0.938	0.967	57.530	0.057	0.057	0.000	0.000	0.000	0.000
92	A	89	ILE	0	-0.020	-0.010	52.145	0.001	0.001	0.000	0.000	0.000	0.000
93	A	90	SER	0	-0.036	-0.020	53.137	0.001	0.001	0.000	0.000	0.000	0.000
94	A	91	LEU	0	-0.007	-0.004	51.111	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	92	LEU	0	-0.007	-0.008	49.053	0.004	0.004	0.000	0.000	0.000	0.000
96	A	93	SER	0	0.023	-0.008	51.166	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	94	LEU	0	-0.012	0.000	48.771	0.002	0.002	0.000	0.000	0.000	0.000
98	A	95	THR	0	-0.008	-0.018	52.760	0.001	0.001	0.000	0.000	0.000	0.000
99	A	96	ASP	-1	-0.871	-0.952	54.727	-0.071	-0.071	0.000	0.000	0.000	0.000
100	A	97	LYS	1	0.810	0.906	55.473	0.064	0.064	0.000	0.000	0.000	0.000
101	A	98	GLY	0	0.065	0.022	52.292	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	99	ARG	1	0.814	0.899	50.788	0.080	0.080	0.000	0.000	0.000	0.000
103	A	100	LYS	1	0.868	0.950	50.896	0.070	0.070	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.897	-0.965	50.494	-0.076	-0.076	0.000	0.000	0.000	0.000
105	A	102	THR	0	-0.013	-0.037	45.609	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	103	THR	0	-0.013	-0.014	45.930	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	104	GLU	-1	-0.868	-0.929	46.304	-0.080	-0.080	0.000	0.000	0.000	0.000
108	A	105	LEU	0	-0.017	-0.019	44.351	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	106	ARG	1	0.810	0.886	40.642	0.119	0.119	0.000	0.000	0.000	0.000
110	A	107	ASP	-1	-0.871	-0.924	41.585	-0.105	-0.105	0.000	0.000	0.000	0.000
111	A	108	ILE	0	-0.054	-0.019	42.064	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	109	VAL	0	-0.011	-0.001	37.357	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	110	GLU	-1	-0.929	-0.962	37.530	-0.144	-0.144	0.000	0.000	0.000	0.000
114	A	111	ALA	0	0.068	0.034	37.441	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	112	SER	0	-0.108	-0.075	37.010	0.000	0.000	0.000	0.000	0.000	0.000
116	A	113	CYS	0	-0.037	-0.028	32.731	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	114	GLU	-1	-0.920	-0.950	32.980	-0.138	-0.138	0.000	0.000	0.000	0.000
118	A	115	LYS	1	0.902	0.941	33.427	0.107	0.107	0.000	0.000	0.000	0.000
119	A	116	MET	0	-0.099	-0.026	29.658	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	117	PHE	0	0.000	-0.002	26.438	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	118	ALA	0	0.013	0.010	29.764	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	119	GLY	0	-0.028	-0.010	29.132	0.001	0.001	0.000	0.000	0.000	0.000
123	A	120	VAL	0	-0.042	-0.007	24.314	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	121	THR	0	-0.029	-0.043	25.646	0.012	0.012	0.000	0.000	0.000	0.000
125	A	122	ARG	1	0.854	0.872	25.449	0.227	0.227	0.000	0.000	0.000	0.000
126	A	123	THR	0	0.066	0.024	23.597	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	124	ASP	-1	-0.837	-0.874	21.425	-0.312	-0.312	0.000	0.000	0.000	0.000
128	A	125	LEU	0	0.023	0.012	20.083	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	126	GLU	-1	-0.816	-0.861	20.297	-0.341	-0.341	0.000	0.000	0.000	0.000
130	A	127	GLN	0	-0.024	-0.018	18.047	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	128	PHE	0	0.030	0.016	12.823	-0.075	-0.075	0.000	0.000	0.000	0.000
132	A	129	THR	0	-0.004	-0.023	15.607	-0.090	-0.090	0.000	0.000	0.000	0.000
133	A	130	ALA	0	-0.023	-0.008	17.149	-0.042	-0.042	0.000	0.000	0.000	0.000
134	A	131	ILE	0	-0.014	-0.001	10.812	-0.080	-0.080	0.000	0.000	0.000	0.000
135	A	132	LEU	0	0.028	0.016	12.301	-0.183	-0.183	0.000	0.000	0.000	0.000
136	A	133	LYS	1	0.970	0.996	13.962	0.451	0.451	0.000	0.000	0.000	0.000
137	A	134	ASN	0	-0.013	-0.004	11.622	0.067	0.067	0.000	0.000	0.000	0.000
138	A	135	ILE	0	-0.026	-0.015	8.363	-0.110	-0.110	0.000	0.000	0.000	0.000
139	A	136	SER	0	-0.030	-0.035	10.473	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	137	THR	0	-0.046	-0.035	13.523	0.093	0.093	0.000	0.000	0.000	0.000
141	A	138	ASN	0	-0.076	-0.024	8.903	0.222	0.222	0.000	0.000	0.000	0.000
142	A	139	ILE	0	-0.070	-0.028	8.864	-0.081	-0.081	0.000	0.000	0.000	0.000
143	A	140	GLU	-1	-0.966	-0.967	12.361	-0.388	-0.388	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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