FMO DATABASE

FMODB ID: RY5G8

Calculation Name: 3OCO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OCO

Chain ID: A

ChEMBL ID:

UniProt ID: Q04HE1

Base Structure: X-ray

Registration Date: 2023-09-26

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	136
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1200656.016358
FMO2-HF: Nuclear repulsion	1144957.847799
FMO2-HF: Total energy	-55698.168559
FMO2-MP2: Total energy	-55855.410626

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:211:ALA)

Summations of interaction energy for fragment #1(A:211:ALA)

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.
-7.622	-1.382	1.578	-4.06	-3.757	-0.015

Interaction energy analysis for fragmet #1(A:211:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.042

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	213	PHE	0	0.095	0.038	3.814	-3.565	-0.841	-0.021	-1.689	-1.014	0.009
4	A	214	MET	0	0.006	0.003	6.678	0.180	0.180	0.000	0.000	0.000	0.000
5	A	215	GLN	0	-0.014	-0.014	2.439	-5.040	-2.562	1.585	-1.970	-2.093	-0.025
6	A	216	ARG	1	0.968	1.007	3.314	3.558	4.485	0.015	-0.375	-0.567	0.001
7	A	217	ALA	0	-0.015	-0.010	5.411	0.647	0.647	0.000	0.000	0.000	0.000
8	A	218	PHE	0	-0.045	-0.025	7.947	0.273	0.273	0.000	0.000	0.000	0.000
9	A	219	GLU	-1	-0.946	-0.983	4.266	-1.519	-1.408	-0.001	-0.026	-0.083	0.000
10	A	220	MET	0	0.006	0.021	8.746	0.156	0.156	0.000	0.000	0.000	0.000
11	A	221	ASN	0	-0.073	-0.033	10.820	0.116	0.116	0.000	0.000	0.000	0.000
12	A	222	ASP	-1	-0.916	-0.961	12.563	-0.109	-0.109	0.000	0.000	0.000	0.000
13	A	223	LYS	1	0.818	0.929	9.685	0.441	0.441	0.000	0.000	0.000	0.000
14	A	224	VAL	0	-0.042	-0.024	14.630	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	225	ALA	0	0.019	0.009	17.523	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	226	SER	0	0.030	-0.010	19.465	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	227	ASP	-1	-0.909	-0.955	14.631	-0.125	-0.125	0.000	0.000	0.000	0.000
18	A	228	VAL	0	-0.054	-0.028	13.854	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	229	MET	0	-0.078	0.000	16.218	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	230	VAL	0	-0.001	0.014	19.698	0.014	0.014	0.000	0.000	0.000	0.000
21	A	231	ASP	-1	-0.780	-0.885	21.605	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	232	ARG	1	0.949	0.951	23.778	0.042	0.042	0.000	0.000	0.000	0.000
23	A	233	THR	0	-0.118	-0.075	26.095	0.003	0.003	0.000	0.000	0.000	0.000
24	A	234	SER	0	-0.051	-0.037	24.150	0.007	0.007	0.000	0.000	0.000	0.000
25	A	235	MET	0	-0.088	0.001	26.198	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	236	SER	0	-0.037	-0.042	27.726	0.009	0.009	0.000	0.000	0.000	0.000
27	A	237	VAL	0	-0.060	-0.038	30.525	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	238	VAL	0	0.008	0.011	33.144	0.003	0.003	0.000	0.000	0.000	0.000
29	A	239	ASP	-1	-0.739	-0.873	36.478	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	240	VAL	0	-0.019	-0.017	39.477	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	241	ASP	-1	-0.864	-0.928	41.316	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	242	GLU	-1	-0.864	-0.915	39.528	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	243	THR	0	-0.089	-0.080	43.181	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	244	ILE	0	-0.011	-0.012	40.821	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	245	ALA	0	-0.007	-0.012	41.251	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	246	ASP	-1	-0.831	-0.880	41.495	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	247	ALA	0	0.060	0.022	37.408	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	248	LEU	0	-0.086	-0.053	36.990	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	249	LEU	0	-0.026	-0.027	37.493	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	250	LEU	0	0.050	0.050	33.959	0.001	0.001	0.000	0.000	0.000	0.000
41	A	251	TYR	0	-0.029	-0.016	30.633	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	252	LEU	0	-0.113	-0.060	32.641	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	253	GLU	-1	-0.935	-0.946	33.789	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	254	GLU	-1	-0.794	-0.891	29.804	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	255	GLN	0	-0.097	-0.053	27.433	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	256	TYR	0	-0.022	0.005	24.659	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	257	SER	0	-0.007	-0.018	26.440	0.007	0.007	0.000	0.000	0.000	0.000
48	A	258	ARG	1	0.771	0.858	23.760	0.192	0.192	0.000	0.000	0.000	0.000
49	A	259	PHE	0	0.045	0.037	28.563	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	260	PRO	0	0.026	0.015	28.816	0.001	0.001	0.000	0.000	0.000	0.000
51	A	261	VAL	0	-0.016	-0.012	31.661	0.005	0.005	0.000	0.000	0.000	0.000
52	A	262	THR	0	-0.016	-0.007	35.178	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	263	ALA	0	-0.006	-0.012	37.013	0.001	0.001	0.000	0.000	0.000	0.000
54	A	264	ASP	-1	-0.869	-0.945	40.195	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	265	ASN	0	-0.089	-0.041	39.709	0.003	0.003	0.000	0.000	0.000	0.000
56	A	266	ASP	-1	-0.821	-0.890	37.840	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	267	LYS	1	0.885	0.932	30.872	0.049	0.049	0.000	0.000	0.000	0.000
58	A	268	ASP	-1	-0.850	-0.919	33.138	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	269	LYS	1	0.753	0.871	34.891	0.038	0.038	0.000	0.000	0.000	0.000
60	A	270	ILE	0	-0.021	-0.007	31.191	0.000	0.000	0.000	0.000	0.000	0.000
61	A	271	ILE	0	-0.009	-0.013	34.483	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	272	GLY	0	0.019	0.006	33.919	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	273	TYR	0	-0.035	-0.017	31.000	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	274	ALA	0	0.052	0.024	32.994	0.002	0.002	0.000	0.000	0.000	0.000
65	A	275	TYR	0	-0.019	-0.007	30.022	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	276	ASN	0	0.088	0.024	30.542	0.003	0.003	0.000	0.000	0.000	0.000
67	A	277	TYR	0	-0.065	-0.028	33.205	0.009	0.009	0.000	0.000	0.000	0.000
68	A	278	ASP	-1	-0.780	-0.879	35.149	-0.088	-0.088	0.000	0.000	0.000	0.000
69	A	279	ILE	0	0.070	0.048	34.884	0.005	0.005	0.000	0.000	0.000	0.000
70	A	280	VAL	0	-0.031	-0.018	36.449	0.005	0.005	0.000	0.000	0.000	0.000
71	A	281	ARG	1	0.813	0.898	38.842	0.084	0.084	0.000	0.000	0.000	0.000
72	A	282	GLN	0	0.020	0.005	41.120	0.002	0.002	0.000	0.000	0.000	0.000
73	A	283	ALA	0	0.040	0.023	42.287	0.004	0.004	0.000	0.000	0.000	0.000
74	A	284	ARG	1	0.862	0.935	42.824	0.061	0.061	0.000	0.000	0.000	0.000
75	A	285	ILE	0	-0.104	-0.043	45.482	0.002	0.002	0.000	0.000	0.000	0.000
76	A	286	ASP	-1	-0.854	-0.952	46.941	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	287	ASP	-1	-0.848	-0.890	45.438	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	288	LYS	1	0.855	0.907	46.143	0.038	0.038	0.000	0.000	0.000	0.000
79	A	289	ALA	0	-0.012	0.015	45.996	0.001	0.001	0.000	0.000	0.000	0.000
80	A	290	LYS	1	0.828	0.906	44.875	0.039	0.039	0.000	0.000	0.000	0.000
81	A	291	ILE	0	0.050	0.043	38.105	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	292	SER	0	0.009	0.006	40.775	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	293	THR	0	-0.127	-0.075	42.449	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	294	ILE	0	-0.046	-0.037	37.705	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	295	MET	0	-0.064	-0.002	36.587	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	296	ARG	1	0.847	0.901	33.750	0.104	0.104	0.000	0.000	0.000	0.000
87	A	297	ASP	-1	-0.882	-0.935	34.497	-0.089	-0.089	0.000	0.000	0.000	0.000
88	A	298	ILE	0	-0.033	-0.018	30.072	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	299	VAL	0	0.024	0.024	27.528	0.005	0.005	0.000	0.000	0.000	0.000
90	A	300	SER	0	-0.006	0.013	28.629	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	301	VAL	0	0.005	-0.013	24.016	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	302	PRO	0	0.023	0.017	26.271	0.004	0.004	0.000	0.000	0.000	0.000
93	A	303	GLU	-1	-0.813	-0.893	23.822	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	304	ASN	0	-0.053	-0.031	22.107	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	305	MET	0	-0.023	0.010	22.245	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	306	LYS	1	0.908	0.946	17.611	0.180	0.180	0.000	0.000	0.000	0.000
97	A	307	VAL	0	0.042	0.018	15.041	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	308	PRO	0	0.000	-0.012	16.083	0.007	0.007	0.000	0.000	0.000	0.000
99	A	309	ASP	-1	-0.900	-0.948	18.623	-0.188	-0.188	0.000	0.000	0.000	0.000
100	A	310	VAL	0	0.015	0.004	19.954	0.018	0.018	0.000	0.000	0.000	0.000
101	A	311	MET	0	-0.080	-0.035	16.740	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	312	GLU	-1	-0.887	-0.935	21.384	-0.205	-0.205	0.000	0.000	0.000	0.000
103	A	313	GLU	-1	-0.852	-0.922	24.126	-0.119	-0.119	0.000	0.000	0.000	0.000
104	A	314	MET	0	-0.059	-0.043	22.410	0.005	0.005	0.000	0.000	0.000	0.000
105	A	315	SER	0	-0.092	-0.030	25.140	0.010	0.010	0.000	0.000	0.000	0.000
106	A	316	ALA	0	-0.022	-0.018	26.888	0.012	0.012	0.000	0.000	0.000	0.000
107	A	317	HIS	0	-0.075	-0.040	29.518	0.019	0.019	0.000	0.000	0.000	0.000
108	A	318	ARG	1	0.844	0.934	29.654	0.139	0.139	0.000	0.000	0.000	0.000
109	A	319	VAL	0	0.009	0.019	27.732	0.007	0.007	0.000	0.000	0.000	0.000
110	A	320	PRO	0	-0.052	-0.017	25.773	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	321	MET	0	-0.041	-0.032	25.078	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	322	ALA	0	0.053	0.035	23.885	0.009	0.009	0.000	0.000	0.000	0.000
113	A	323	ILE	0	-0.031	-0.032	25.453	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	324	VAL	0	0.000	-0.007	22.578	0.000	0.000	0.000	0.000	0.000	0.000
115	A	325	ILE	0	-0.019	-0.005	26.019	0.008	0.008	0.000	0.000	0.000	0.000
116	A	326	ASP	-1	-0.795	-0.900	28.489	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	327	GLU	-1	-0.923	-0.954	29.967	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	328	TYR	0	-0.172	-0.107	32.384	0.003	0.003	0.000	0.000	0.000	0.000
119	A	329	GLY	0	-0.059	-0.016	33.429	0.001	0.001	0.000	0.000	0.000	0.000
120	A	330	GLY	0	-0.005	0.011	33.451	0.000	0.000	0.000	0.000	0.000	0.000
121	A	331	THR	0	-0.037	-0.046	28.883	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	332	SER	0	-0.042	-0.061	25.729	0.006	0.006	0.000	0.000	0.000	0.000
123	A	333	GLY	0	0.047	0.003	24.423	0.005	0.005	0.000	0.000	0.000	0.000
124	A	334	ILE	0	-0.042	-0.011	24.073	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	335	ILE	0	0.011	0.015	19.254	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	336	THR	0	-0.074	-0.060	20.832	0.014	0.014	0.000	0.000	0.000	0.000
127	A	337	ASP	-1	-0.752	-0.853	19.163	-0.258	-0.258	0.000	0.000	0.000	0.000
128	A	338	LYS	1	0.850	0.918	17.613	0.156	0.156	0.000	0.000	0.000	0.000
129	A	339	ASP	-1	-0.695	-0.846	16.677	-0.245	-0.245	0.000	0.000	0.000	0.000
130	A	340	VAL	0	0.026	0.008	14.522	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	341	TYR	0	-0.060	-0.052	12.882	-0.123	-0.123	0.000	0.000	0.000	0.000
132	A	342	GLU	-1	-0.894	-0.945	12.333	-0.376	-0.376	0.000	0.000	0.000	0.000
133	A	343	GLU	-1	-0.830	-0.901	9.065	-0.663	-0.663	0.000	0.000	0.000	0.000
134	A	344	LEU	0	-0.045	-0.026	7.769	-0.401	-0.401	0.000	0.000	0.000	0.000
135	A	345	PHE	0	-0.102	-0.062	8.089	-0.418	-0.418	0.000	0.000	0.000	0.000
136	A	346	GLY	0	-0.015	0.013	8.659	0.159	0.159	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:211:ALA)