FMO DATABASE

FMODB ID: QN1GY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1201568.493665
FMO2-HF: Nuclear repulsion	1145869.887919
FMO2-HF: Total energy	-55698.605746
FMO2-MP2: Total energy	-55855.786615

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.
-7.009	-7.11	11.188	-5.89	-5.194	-0.032

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 : 0.043 / q_NPA : 0.027

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	0.083	0.036	3.875	-2.333	-0.427	-0.014	-1.158	-0.733	0.005
4	A	214	MET	0	0.010	0.009	6.862	0.252	0.252	0.000	0.000	0.000	0.000
5	A	215	GLN	0	-0.026	-0.002	1.963	-4.490	-7.630	11.193	-4.278	-3.774	-0.037
6	A	216	ARG	1	0.947	0.983	3.540	3.735	4.622	0.010	-0.350	-0.546	0.001
7	A	217	ALA	0	0.007	0.007	5.611	0.623	0.623	0.000	0.000	0.000	0.000
8	A	218	PHE	0	-0.064	-0.027	8.013	0.308	0.308	0.000	0.000	0.000	0.000
9	A	219	GLU	-1	-0.923	-0.983	3.981	-2.574	-2.328	-0.001	-0.104	-0.141	-0.001
10	A	220	MET	0	-0.014	0.011	8.554	0.171	0.171	0.000	0.000	0.000	0.000
11	A	221	ASN	0	-0.049	-0.033	10.908	0.136	0.136	0.000	0.000	0.000	0.000
12	A	222	ASP	-1	-0.925	-0.961	12.171	-0.116	-0.116	0.000	0.000	0.000	0.000
13	A	223	LYS	1	0.838	0.921	10.013	0.510	0.510	0.000	0.000	0.000	0.000
14	A	224	VAL	0	-0.047	-0.027	14.258	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	225	ALA	0	0.018	0.014	17.358	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	226	SER	0	0.027	-0.022	18.833	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	227	ASP	-1	-0.893	-0.935	14.492	-0.152	-0.152	0.000	0.000	0.000	0.000
18	A	228	VAL	0	-0.055	-0.035	13.941	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	229	MET	0	-0.072	-0.001	16.347	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	230	VAL	0	0.003	0.008	19.982	0.013	0.013	0.000	0.000	0.000	0.000
21	A	231	ASP	-1	-0.770	-0.870	21.948	-0.057	-0.057	0.000	0.000	0.000	0.000
22	A	232	ARG	1	0.845	0.908	24.061	0.053	0.053	0.000	0.000	0.000	0.000
23	A	233	THR	0	-0.084	-0.066	26.427	0.004	0.004	0.000	0.000	0.000	0.000
24	A	234	SER	0	-0.058	-0.045	24.119	0.005	0.005	0.000	0.000	0.000	0.000
25	A	235	MET	0	-0.082	-0.016	26.152	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	236	SER	0	-0.040	-0.038	28.055	0.011	0.011	0.000	0.000	0.000	0.000
27	A	237	VAL	0	-0.077	-0.049	30.287	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	238	VAL	0	0.017	0.018	33.100	0.003	0.003	0.000	0.000	0.000	0.000
29	A	239	ASP	-1	-0.764	-0.875	36.546	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	240	VAL	0	0.008	-0.012	39.564	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	241	ASP	-1	-0.883	-0.935	41.417	-0.043	-0.043	0.000	0.000	0.000	0.000
32	A	242	GLU	-1	-0.807	-0.884	39.411	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	243	THR	0	-0.098	-0.085	43.323	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	244	ILE	0	-0.002	-0.011	41.021	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	245	ALA	0	-0.003	-0.009	41.184	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	246	ASP	-1	-0.825	-0.869	41.245	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	247	ALA	0	0.067	0.025	37.223	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	248	LEU	0	-0.057	-0.031	36.620	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	249	LEU	0	-0.044	-0.027	37.320	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	250	LEU	0	0.038	0.031	33.662	0.000	0.000	0.000	0.000	0.000	0.000
41	A	251	TYR	0	-0.034	-0.016	30.581	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	252	LEU	0	-0.106	-0.061	32.589	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	253	GLU	-1	-0.943	-0.948	33.133	-0.049	-0.049	0.000	0.000	0.000	0.000
44	A	254	GLU	-1	-0.796	-0.895	29.371	-0.077	-0.077	0.000	0.000	0.000	0.000
45	A	255	GLN	0	-0.086	-0.038	27.665	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	256	TYR	0	-0.019	0.000	24.808	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	257	SER	0	-0.017	-0.021	26.059	0.008	0.008	0.000	0.000	0.000	0.000
48	A	258	ARG	1	0.781	0.851	23.980	0.204	0.204	0.000	0.000	0.000	0.000
49	A	259	PHE	0	0.054	0.045	28.755	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	260	PRO	0	0.020	0.004	29.072	0.001	0.001	0.000	0.000	0.000	0.000
51	A	261	VAL	0	-0.033	-0.005	31.870	0.005	0.005	0.000	0.000	0.000	0.000
52	A	262	THR	0	-0.011	-0.011	35.503	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	263	ALA	0	0.023	0.011	37.277	0.001	0.001	0.000	0.000	0.000	0.000
54	A	264	ASP	-1	-0.853	-0.935	40.033	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	265	ASN	0	-0.083	-0.039	39.958	0.005	0.005	0.000	0.000	0.000	0.000
56	A	266	ASP	-1	-0.818	-0.887	37.607	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	267	LYS	1	0.878	0.931	30.450	0.056	0.056	0.000	0.000	0.000	0.000
58	A	268	ASP	-1	-0.812	-0.878	32.924	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	269	LYS	1	0.735	0.848	34.761	0.044	0.044	0.000	0.000	0.000	0.000
60	A	270	ILE	0	-0.013	-0.003	31.260	0.000	0.000	0.000	0.000	0.000	0.000
61	A	271	ILE	0	-0.028	-0.020	34.471	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	272	GLY	0	0.019	0.004	34.287	0.000	0.000	0.000	0.000	0.000	0.000
63	A	273	TYR	0	-0.042	-0.020	31.112	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	274	ALA	0	0.057	0.032	33.114	0.004	0.004	0.000	0.000	0.000	0.000
65	A	275	TYR	0	-0.020	-0.009	30.318	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	276	ASN	0	0.071	0.015	30.713	0.003	0.003	0.000	0.000	0.000	0.000
67	A	277	TYR	0	-0.048	-0.016	33.286	0.009	0.009	0.000	0.000	0.000	0.000
68	A	278	ASP	-1	-0.766	-0.873	35.146	-0.095	-0.095	0.000	0.000	0.000	0.000
69	A	279	ILE	0	0.045	0.042	34.772	0.006	0.006	0.000	0.000	0.000	0.000
70	A	280	VAL	0	-0.011	-0.012	36.506	0.006	0.006	0.000	0.000	0.000	0.000
71	A	281	ARG	1	0.797	0.891	39.096	0.089	0.089	0.000	0.000	0.000	0.000
72	A	282	GLN	0	-0.003	-0.006	41.047	0.002	0.002	0.000	0.000	0.000	0.000
73	A	283	ALA	0	0.054	0.017	42.044	0.004	0.004	0.000	0.000	0.000	0.000
74	A	284	ARG	1	0.843	0.930	42.498	0.066	0.066	0.000	0.000	0.000	0.000
75	A	285	ILE	0	-0.102	-0.040	45.632	0.002	0.002	0.000	0.000	0.000	0.000
76	A	286	ASP	-1	-0.846	-0.942	47.016	-0.044	-0.044	0.000	0.000	0.000	0.000
77	A	287	ASP	-1	-0.805	-0.874	45.230	-0.048	-0.048	0.000	0.000	0.000	0.000
78	A	288	LYS	1	0.805	0.877	45.811	0.042	0.042	0.000	0.000	0.000	0.000
79	A	289	ALA	0	0.017	0.025	46.257	0.001	0.001	0.000	0.000	0.000	0.000
80	A	290	LYS	1	0.798	0.892	45.074	0.044	0.044	0.000	0.000	0.000	0.000
81	A	291	ILE	0	0.031	0.037	38.296	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	292	SER	0	0.013	-0.012	40.906	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	293	THR	0	-0.148	-0.076	42.785	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	294	ILE	0	-0.062	-0.042	37.930	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	295	MET	0	-0.060	0.000	37.072	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	296	ARG	1	0.839	0.904	34.143	0.112	0.112	0.000	0.000	0.000	0.000
87	A	297	ASP	-1	-0.873	-0.936	34.522	-0.098	-0.098	0.000	0.000	0.000	0.000
88	A	298	ILE	0	-0.027	-0.019	30.247	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	299	VAL	0	0.028	0.020	27.468	0.005	0.005	0.000	0.000	0.000	0.000
90	A	300	SER	0	-0.012	0.002	28.796	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	301	VAL	0	0.009	-0.002	24.072	0.001	0.001	0.000	0.000	0.000	0.000
92	A	302	PRO	0	0.027	0.020	26.209	0.003	0.003	0.000	0.000	0.000	0.000
93	A	303	GLU	-1	-0.818	-0.899	23.376	-0.081	-0.081	0.000	0.000	0.000	0.000
94	A	304	ASN	0	-0.047	-0.026	21.693	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	305	MET	0	-0.021	0.010	22.168	0.000	0.000	0.000	0.000	0.000	0.000
96	A	306	LYS	1	0.865	0.933	16.762	0.214	0.214	0.000	0.000	0.000	0.000
97	A	307	VAL	0	0.026	0.015	14.829	0.002	0.002	0.000	0.000	0.000	0.000
98	A	308	PRO	0	-0.015	-0.019	15.701	0.002	0.002	0.000	0.000	0.000	0.000
99	A	309	ASP	-1	-0.875	-0.933	18.331	-0.199	-0.199	0.000	0.000	0.000	0.000
100	A	310	VAL	0	0.002	-0.009	19.864	0.015	0.015	0.000	0.000	0.000	0.000
101	A	311	MET	0	-0.029	-0.005	16.584	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	312	GLU	-1	-0.895	-0.933	21.297	-0.219	-0.219	0.000	0.000	0.000	0.000
103	A	313	GLU	-1	-0.872	-0.933	23.830	-0.127	-0.127	0.000	0.000	0.000	0.000
104	A	314	MET	0	-0.031	-0.016	22.645	0.009	0.009	0.000	0.000	0.000	0.000
105	A	315	SER	0	-0.099	-0.043	25.005	0.013	0.013	0.000	0.000	0.000	0.000
106	A	316	ALA	0	-0.032	-0.028	26.695	0.013	0.013	0.000	0.000	0.000	0.000
107	A	317	HIS	0	-0.070	-0.049	29.407	0.020	0.020	0.000	0.000	0.000	0.000
108	A	318	ARG	1	0.842	0.938	29.542	0.149	0.149	0.000	0.000	0.000	0.000
109	A	319	VAL	0	-0.010	0.014	27.889	0.007	0.007	0.000	0.000	0.000	0.000
110	A	320	PRO	0	-0.051	-0.024	25.811	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	321	MET	0	-0.032	-0.034	25.114	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	322	ALA	0	0.012	0.021	24.157	0.010	0.010	0.000	0.000	0.000	0.000
113	A	323	ILE	0	-0.011	-0.011	25.293	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	324	VAL	0	0.000	0.000	22.307	0.000	0.000	0.000	0.000	0.000	0.000
115	A	325	ILE	0	-0.033	-0.020	25.730	0.009	0.009	0.000	0.000	0.000	0.000
116	A	326	ASP	-1	-0.736	-0.876	28.067	-0.053	-0.053	0.000	0.000	0.000	0.000
117	A	327	GLU	-1	-0.920	-0.947	29.661	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	328	TYR	0	-0.168	-0.106	32.064	0.004	0.004	0.000	0.000	0.000	0.000
119	A	329	GLY	0	-0.056	-0.020	33.292	0.002	0.002	0.000	0.000	0.000	0.000
120	A	330	GLY	0	-0.006	0.014	33.170	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	331	THR	0	-0.046	-0.049	28.639	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	332	SER	0	-0.025	-0.061	25.396	0.005	0.005	0.000	0.000	0.000	0.000
123	A	333	GLY	0	0.025	-0.008	24.381	0.004	0.004	0.000	0.000	0.000	0.000
124	A	334	ILE	0	-0.032	-0.013	24.079	0.001	0.001	0.000	0.000	0.000	0.000
125	A	335	ILE	0	-0.005	0.016	19.168	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	336	THR	0	-0.057	-0.061	20.712	0.019	0.019	0.000	0.000	0.000	0.000
127	A	337	ASP	-1	-0.750	-0.851	19.525	-0.278	-0.278	0.000	0.000	0.000	0.000
128	A	338	LYS	1	0.869	0.934	17.982	0.176	0.176	0.000	0.000	0.000	0.000
129	A	339	ASP	-1	-0.724	-0.843	16.576	-0.292	-0.292	0.000	0.000	0.000	0.000
130	A	340	VAL	0	0.022	0.000	14.681	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	341	TYR	0	-0.038	-0.024	13.172	-0.137	-0.137	0.000	0.000	0.000	0.000
132	A	342	GLU	-1	-0.913	-0.966	12.133	-0.442	-0.442	0.000	0.000	0.000	0.000
133	A	343	GLU	-1	-0.820	-0.888	9.008	-0.757	-0.757	0.000	0.000	0.000	0.000
134	A	344	LEU	0	-0.032	-0.019	8.167	-0.398	-0.398	0.000	0.000	0.000	0.000
135	A	345	PHE	0	-0.067	-0.045	8.209	-0.454	-0.454	0.000	0.000	0.000	0.000
136	A	346	GLY	0	-0.033	0.000	8.660	0.037	0.037	0.000	0.000	0.000	0.000

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