FMO DATABASE

FMODB ID: ZNY5N

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	OptH
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	-1199732.25026
FMO2-HF: Nuclear repulsion	1144035.042803
FMO2-HF: Total energy	-55697.207457
FMO2-MP2: Total energy	-55854.425086

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.
-5.117	-0.025999999999999	0.18	-2.863	-2.408	0

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 : 0.064 / q_NPA : 0.047

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	0.094	0.038	3.814	-3.561	-0.791	-0.020	-1.726	-1.024	0.009
4	A	214	MET	0	-0.005	-0.004	6.683	0.147	0.147	0.000	0.000	0.000	0.000
5	A	215	GLN	0	-0.034	-0.025	3.015	-2.167	-0.426	0.196	-0.991	-0.946	-0.009
6	A	216	ARG	1	0.981	1.017	3.425	3.423	3.907	0.005	-0.125	-0.364	0.000
7	A	217	ALA	0	-0.008	-0.006	5.419	0.649	0.649	0.000	0.000	0.000	0.000
8	A	218	PHE	0	-0.042	-0.025	8.012	0.267	0.267	0.000	0.000	0.000	0.000
9	A	219	GLU	-1	-0.946	-0.984	4.308	-1.536	-1.440	-0.001	-0.021	-0.074	0.000
10	A	220	MET	0	-0.021	-0.001	8.755	0.157	0.157	0.000	0.000	0.000	0.000
11	A	221	ASN	0	-0.060	-0.032	10.809	0.120	0.120	0.000	0.000	0.000	0.000
12	A	222	ASP	-1	-0.939	-0.978	12.573	-0.107	-0.107	0.000	0.000	0.000	0.000
13	A	223	LYS	1	0.908	0.985	9.596	0.368	0.368	0.000	0.000	0.000	0.000
14	A	224	VAL	0	-0.023	-0.005	14.636	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	225	ALA	0	0.018	0.011	17.526	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	226	SER	0	0.024	-0.015	19.508	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	227	ASP	-1	-0.946	-0.982	14.589	-0.112	-0.112	0.000	0.000	0.000	0.000
18	A	228	VAL	0	-0.034	-0.016	13.892	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	229	MET	0	-0.074	-0.003	16.217	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	230	VAL	0	0.023	0.027	19.741	0.017	0.017	0.000	0.000	0.000	0.000
21	A	231	ASP	-1	-0.792	-0.915	21.601	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	232	ARG	1	0.947	0.943	23.774	0.045	0.045	0.000	0.000	0.000	0.000
23	A	233	THR	0	-0.125	-0.072	26.003	0.004	0.004	0.000	0.000	0.000	0.000
24	A	234	SER	0	-0.045	-0.017	24.074	0.007	0.007	0.000	0.000	0.000	0.000
25	A	235	MET	0	-0.085	0.004	26.195	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	236	SER	0	-0.027	-0.016	27.768	0.009	0.009	0.000	0.000	0.000	0.000
27	A	237	VAL	0	-0.054	-0.030	30.519	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	238	VAL	0	0.009	0.006	33.139	0.003	0.003	0.000	0.000	0.000	0.000
29	A	239	ASP	-1	-0.735	-0.868	36.473	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	240	VAL	0	-0.026	-0.021	39.473	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	241	ASP	-1	-0.938	-0.977	41.313	-0.043	-0.043	0.000	0.000	0.000	0.000
32	A	242	GLU	-1	-0.908	-0.953	39.981	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	243	THR	0	-0.119	-0.078	43.176	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	244	ILE	0	-0.022	-0.013	41.017	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	245	ALA	0	0.003	-0.011	41.246	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	246	ASP	-1	-0.819	-0.883	41.259	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	247	ALA	0	0.043	0.014	37.548	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	248	LEU	0	-0.086	-0.054	36.984	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	249	LEU	0	-0.026	-0.027	37.502	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	250	LEU	0	0.050	0.050	33.696	0.000	0.000	0.000	0.000	0.000	0.000
41	A	251	TYR	0	-0.025	-0.020	30.610	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	252	LEU	0	-0.108	-0.059	32.649	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	253	GLU	-1	-0.925	-0.940	33.623	-0.049	-0.049	0.000	0.000	0.000	0.000
44	A	254	GLU	-1	-0.871	-0.942	29.874	-0.069	-0.069	0.000	0.000	0.000	0.000
45	A	255	GLN	0	-0.078	-0.040	26.840	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	256	TYR	0	-0.018	-0.001	24.318	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	257	SER	0	-0.015	-0.039	26.720	0.005	0.005	0.000	0.000	0.000	0.000
48	A	258	ARG	1	0.872	0.939	24.752	0.183	0.183	0.000	0.000	0.000	0.000
49	A	259	PHE	0	0.051	0.037	28.559	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	260	PRO	0	0.036	0.019	28.920	0.002	0.002	0.000	0.000	0.000	0.000
51	A	261	VAL	0	-0.014	-0.014	31.658	0.005	0.005	0.000	0.000	0.000	0.000
52	A	262	THR	0	-0.010	-0.006	34.986	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	263	ALA	0	-0.009	-0.008	37.011	0.001	0.001	0.000	0.000	0.000	0.000
54	A	264	ASP	-1	-0.915	-0.970	40.193	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	265	ASN	0	-0.054	-0.030	39.735	0.002	0.002	0.000	0.000	0.000	0.000
56	A	266	ASP	-1	-0.877	-0.935	37.906	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	267	LYS	1	0.911	0.953	30.969	0.051	0.051	0.000	0.000	0.000	0.000
58	A	268	ASP	-1	-0.876	-0.930	33.409	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	269	LYS	1	0.866	0.951	34.889	0.039	0.039	0.000	0.000	0.000	0.000
60	A	270	ILE	0	-0.016	-0.002	31.282	0.000	0.000	0.000	0.000	0.000	0.000
61	A	271	ILE	0	-0.010	-0.013	34.482	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	272	GLY	0	0.023	0.006	33.908	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	273	TYR	0	-0.028	-0.012	31.014	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	274	ALA	0	0.059	0.027	32.992	0.003	0.003	0.000	0.000	0.000	0.000
65	A	275	TYR	0	-0.037	-0.016	30.027	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	276	ASN	0	0.080	0.041	30.072	0.004	0.004	0.000	0.000	0.000	0.000
67	A	277	TYR	0	-0.065	-0.029	33.191	0.009	0.009	0.000	0.000	0.000	0.000
68	A	278	ASP	-1	-0.822	-0.918	35.145	-0.091	-0.091	0.000	0.000	0.000	0.000
69	A	279	ILE	0	0.064	0.046	34.842	0.006	0.006	0.000	0.000	0.000	0.000
70	A	280	VAL	0	-0.016	-0.008	36.348	0.005	0.005	0.000	0.000	0.000	0.000
71	A	281	ARG	1	0.841	0.915	38.970	0.088	0.088	0.000	0.000	0.000	0.000
72	A	282	GLN	0	0.017	0.005	41.116	0.002	0.002	0.000	0.000	0.000	0.000
73	A	283	ALA	0	0.037	0.025	42.311	0.004	0.004	0.000	0.000	0.000	0.000
74	A	284	ARG	1	0.866	0.935	42.682	0.065	0.065	0.000	0.000	0.000	0.000
75	A	285	ILE	0	-0.102	-0.042	45.876	0.002	0.002	0.000	0.000	0.000	0.000
76	A	286	ASP	-1	-0.882	-0.963	46.935	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	287	ASP	-1	-0.919	-0.953	45.232	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	288	LYS	1	0.963	0.979	46.138	0.038	0.038	0.000	0.000	0.000	0.000
79	A	289	ALA	0	-0.026	0.006	45.975	0.001	0.001	0.000	0.000	0.000	0.000
80	A	290	LYS	1	0.940	0.980	44.871	0.042	0.042	0.000	0.000	0.000	0.000
81	A	291	ILE	0	0.057	0.037	38.179	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	292	SER	0	0.008	0.005	40.773	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	293	THR	0	-0.131	-0.068	42.447	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	294	ILE	0	-0.036	-0.031	38.026	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	295	MET	0	-0.068	-0.002	36.531	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	296	ARG	1	0.860	0.923	33.747	0.107	0.107	0.000	0.000	0.000	0.000
87	A	297	ASP	-1	-0.874	-0.934	34.509	-0.091	-0.091	0.000	0.000	0.000	0.000
88	A	298	ILE	0	-0.052	-0.027	29.990	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	299	VAL	0	0.021	0.021	27.452	0.005	0.005	0.000	0.000	0.000	0.000
90	A	300	SER	0	-0.022	0.007	28.631	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	301	VAL	0	0.018	-0.001	23.932	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	302	PRO	0	0.046	0.024	26.059	0.005	0.005	0.000	0.000	0.000	0.000
93	A	303	GLU	-1	-0.779	-0.875	23.818	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	304	ASN	0	-0.062	-0.030	22.110	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	305	MET	0	-0.018	0.011	22.251	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	306	LYS	1	0.975	0.978	17.671	0.161	0.161	0.000	0.000	0.000	0.000
97	A	307	VAL	0	0.055	0.020	14.986	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	308	PRO	0	0.000	-0.013	16.101	0.007	0.007	0.000	0.000	0.000	0.000
99	A	309	ASP	-1	-0.904	-0.947	18.630	-0.181	-0.181	0.000	0.000	0.000	0.000
100	A	310	VAL	0	0.012	0.017	20.181	0.017	0.017	0.000	0.000	0.000	0.000
101	A	311	MET	0	-0.087	-0.041	16.725	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	312	GLU	-1	-0.935	-0.967	21.392	-0.200	-0.200	0.000	0.000	0.000	0.000
103	A	313	GLU	-1	-0.866	-0.933	24.133	-0.123	-0.123	0.000	0.000	0.000	0.000
104	A	314	MET	0	-0.066	-0.040	22.415	0.006	0.006	0.000	0.000	0.000	0.000
105	A	315	SER	0	-0.039	0.001	25.077	0.010	0.010	0.000	0.000	0.000	0.000
106	A	316	ALA	0	-0.019	-0.011	26.893	0.012	0.012	0.000	0.000	0.000	0.000
107	A	317	HIS	0	-0.076	-0.042	29.519	0.019	0.019	0.000	0.000	0.000	0.000
108	A	318	ARG	1	0.847	0.935	29.685	0.139	0.139	0.000	0.000	0.000	0.000
109	A	319	VAL	0	0.009	0.020	27.723	0.007	0.007	0.000	0.000	0.000	0.000
110	A	320	PRO	0	-0.051	-0.026	25.776	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	321	MET	0	-0.059	-0.033	25.078	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	322	ALA	0	0.060	0.039	23.899	0.010	0.010	0.000	0.000	0.000	0.000
113	A	323	ILE	0	-0.028	-0.029	25.453	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	324	VAL	0	0.000	-0.008	22.595	0.001	0.001	0.000	0.000	0.000	0.000
115	A	325	ILE	0	-0.025	-0.008	26.020	0.008	0.008	0.000	0.000	0.000	0.000
116	A	326	ASP	-1	-0.788	-0.883	28.491	-0.047	-0.047	0.000	0.000	0.000	0.000
117	A	327	GLU	-1	-0.987	-1.011	29.968	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	328	TYR	0	-0.132	-0.060	32.387	0.003	0.003	0.000	0.000	0.000	0.000
119	A	329	GLY	0	-0.052	-0.021	33.410	0.001	0.001	0.000	0.000	0.000	0.000
120	A	330	GLY	0	-0.007	0.003	33.448	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	331	THR	0	-0.031	-0.038	28.925	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	332	SER	0	-0.067	-0.091	25.600	0.007	0.007	0.000	0.000	0.000	0.000
123	A	333	GLY	0	0.053	0.009	24.420	0.005	0.005	0.000	0.000	0.000	0.000
124	A	334	ILE	0	-0.045	-0.017	23.976	0.000	0.000	0.000	0.000	0.000	0.000
125	A	335	ILE	0	0.026	0.029	19.504	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	336	THR	0	-0.076	-0.047	20.837	0.013	0.013	0.000	0.000	0.000	0.000
127	A	337	ASP	-1	-0.850	-0.927	19.135	-0.280	-0.280	0.000	0.000	0.000	0.000
128	A	338	LYS	1	0.898	0.936	17.612	0.146	0.146	0.000	0.000	0.000	0.000
129	A	339	ASP	-1	-0.723	-0.869	16.677	-0.263	-0.263	0.000	0.000	0.000	0.000
130	A	340	VAL	0	0.001	0.003	14.284	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	341	TYR	0	-0.080	-0.065	12.882	-0.131	-0.131	0.000	0.000	0.000	0.000
132	A	342	GLU	-1	-0.894	-0.944	12.330	-0.410	-0.410	0.000	0.000	0.000	0.000
133	A	343	GLU	-1	-0.897	-0.945	9.435	-0.634	-0.634	0.000	0.000	0.000	0.000
134	A	344	LEU	0	-0.083	-0.040	7.768	-0.424	-0.424	0.000	0.000	0.000	0.000
135	A	345	PHE	0	-0.113	-0.062	8.088	-0.419	-0.419	0.000	0.000	0.000	0.000
136	A	346	GLY	0	-0.026	0.006	8.670	0.153	0.153	0.000	0.000	0.000	0.000

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