FMO DATABASE

FMODB ID: ZV9LN

Calculation Name: 4ODB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ODB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y624

Base Structure: X-ray

Registration Date: 2023-09-23

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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1554709.456357
FMO2-HF: Nuclear repulsion	1489694.199338
FMO2-HF: Total energy	-65015.257019
FMO2-MP2: Total energy	-65203.089714

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:308:LEU)

Summations of interaction energy for fragment #1(A:308:LEU)

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.
-1.019	1.003	-0.002	-0.978	-1.042	0.003

Interaction energy analysis for fragmet #1(A:308:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.012

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	310	THR	0	-0.001	-0.005	3.669	-1.030	0.849	-0.001	-0.974	-0.904	0.003
4	A	311	TYR	0	0.017	0.001	4.668	0.131	0.274	-0.001	-0.004	-0.138	0.000
5	A	312	ARG	1	0.958	0.972	8.901	0.540	0.540	0.000	0.000	0.000	0.000
6	A	313	TYR	0	0.054	0.050	12.702	0.045	0.045	0.000	0.000	0.000	0.000
7	A	314	PRO	0	0.034	0.015	15.737	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	315	LEU	0	-0.032	-0.010	11.582	0.023	0.023	0.000	0.000	0.000	0.000
9	A	316	GLU	-1	-0.789	-0.860	11.407	-0.411	-0.411	0.000	0.000	0.000	0.000
10	A	317	LEU	0	-0.020	-0.020	5.854	0.005	0.005	0.000	0.000	0.000	0.000
11	A	318	ASP	-1	-0.791	-0.884	9.402	-0.064	-0.064	0.000	0.000	0.000	0.000
12	A	319	THR	0	0.001	-0.023	7.709	0.059	0.059	0.000	0.000	0.000	0.000
13	A	320	ALA	0	-0.028	0.001	9.298	0.080	0.080	0.000	0.000	0.000	0.000
14	A	321	ASN	0	-0.098	-0.065	11.318	0.064	0.064	0.000	0.000	0.000	0.000
15	A	322	ASN	0	-0.043	-0.017	5.338	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	323	ARG	1	0.958	0.987	8.054	0.011	0.011	0.000	0.000	0.000	0.000
17	A	324	VAL	0	0.005	0.013	7.067	-0.083	-0.083	0.000	0.000	0.000	0.000
18	A	325	GLN	0	-0.071	-0.045	9.850	0.054	0.054	0.000	0.000	0.000	0.000
19	A	326	VAL	0	-0.002	-0.008	13.359	-0.068	-0.068	0.000	0.000	0.000	0.000
20	A	327	ALA	0	0.035	0.019	16.181	0.032	0.032	0.000	0.000	0.000	0.000
21	A	328	ASP	-1	-0.864	-0.930	17.899	-0.128	-0.128	0.000	0.000	0.000	0.000
22	A	329	ARG	1	0.741	0.824	17.167	0.276	0.276	0.000	0.000	0.000	0.000
23	A	330	PHE	0	-0.050	-0.009	20.378	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	331	GLY	0	0.080	0.051	22.459	0.007	0.007	0.000	0.000	0.000	0.000
25	A	332	MET	0	-0.052	-0.041	25.260	0.013	0.013	0.000	0.000	0.000	0.000
26	A	333	ARG	1	0.823	0.903	24.469	0.182	0.182	0.000	0.000	0.000	0.000
27	A	334	THR	0	0.033	0.005	27.249	0.000	0.000	0.000	0.000	0.000	0.000
28	A	335	GLY	0	0.028	0.024	30.375	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	336	THR	0	-0.013	0.005	33.037	0.005	0.005	0.000	0.000	0.000	0.000
30	A	337	TRP	0	0.019	0.001	36.449	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	338	THR	0	-0.041	-0.030	39.078	0.005	0.005	0.000	0.000	0.000	0.000
32	A	339	GLY	0	0.041	0.019	42.456	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	340	GLN	0	-0.055	-0.023	44.916	0.003	0.003	0.000	0.000	0.000	0.000
34	A	341	LEU	0	0.037	0.034	45.858	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	342	GLN	0	-0.010	-0.008	46.393	0.006	0.006	0.000	0.000	0.000	0.000
36	A	343	TYR	0	0.013	0.014	49.300	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	344	GLN	0	0.017	-0.014	49.074	0.001	0.001	0.000	0.000	0.000	0.000
38	A	345	HIS	0	0.037	0.014	53.212	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	346	PRO	0	-0.006	-0.011	56.001	0.000	0.000	0.000	0.000	0.000	0.000
40	A	347	GLN	0	-0.031	-0.010	58.564	0.001	0.001	0.000	0.000	0.000	0.000
41	A	348	LEU	0	-0.033	-0.008	58.578	0.001	0.001	0.000	0.000	0.000	0.000
42	A	349	SER	0	-0.009	0.004	54.849	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	350	TRP	0	-0.030	-0.029	51.983	0.001	0.001	0.000	0.000	0.000	0.000
44	A	351	ARG	1	0.858	0.915	49.342	0.060	0.060	0.000	0.000	0.000	0.000
45	A	352	ALA	0	0.009	0.013	51.033	0.002	0.002	0.000	0.000	0.000	0.000
46	A	353	ASN	0	0.002	-0.002	49.246	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	354	VAL	0	-0.007	0.000	44.994	0.002	0.002	0.000	0.000	0.000	0.000
48	A	355	THR	0	-0.005	-0.002	42.622	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	356	LEU	0	-0.035	0.005	38.938	0.004	0.004	0.000	0.000	0.000	0.000
50	A	357	ASN	0	-0.005	-0.008	37.263	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	358	LEU	0	-0.001	0.001	33.550	0.002	0.002	0.000	0.000	0.000	0.000
52	A	359	MET	0	-0.020	-0.018	31.318	0.001	0.001	0.000	0.000	0.000	0.000
53	A	360	LYS	1	0.834	0.934	26.278	0.170	0.170	0.000	0.000	0.000	0.000
54	A	361	VAL	0	-0.015	-0.011	27.542	0.003	0.003	0.000	0.000	0.000	0.000
55	A	362	ASP	-1	-0.863	-0.948	24.196	-0.128	-0.128	0.000	0.000	0.000	0.000
56	A	363	ASP	-1	-0.891	-0.936	23.539	-0.217	-0.217	0.000	0.000	0.000	0.000
57	A	364	TRP	0	-0.005	-0.001	26.177	0.011	0.011	0.000	0.000	0.000	0.000
58	A	365	LEU	0	-0.019	-0.005	29.296	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	366	VAL	0	0.000	-0.009	31.800	0.008	0.008	0.000	0.000	0.000	0.000
60	A	367	LEU	0	0.019	0.006	34.627	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	368	SER	0	-0.021	-0.025	37.734	0.005	0.005	0.000	0.000	0.000	0.000
62	A	369	PHE	0	0.003	-0.002	39.968	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	370	SER	0	0.052	0.009	43.562	0.002	0.002	0.000	0.000	0.000	0.000
64	A	371	GLN	0	0.011	0.028	45.934	0.001	0.001	0.000	0.000	0.000	0.000
65	A	372	MET	0	-0.002	0.002	49.033	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	373	THR	0	-0.055	-0.042	51.553	0.003	0.003	0.000	0.000	0.000	0.000
67	A	374	THR	0	-0.007	0.015	52.704	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	375	ASN	0	0.025	0.004	55.872	0.003	0.003	0.000	0.000	0.000	0.000
69	A	376	SER	0	0.038	0.020	57.616	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	377	ILE	0	-0.014	0.010	54.935	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	378	MET	0	0.030	0.026	57.981	0.002	0.002	0.000	0.000	0.000	0.000
72	A	379	ALA	0	0.022	0.002	57.977	0.000	0.000	0.000	0.000	0.000	0.000
73	A	380	ASP	-1	-0.822	-0.898	54.905	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	381	GLY	0	0.052	0.035	53.479	0.001	0.001	0.000	0.000	0.000	0.000
75	A	382	LYS	1	0.766	0.882	48.172	0.064	0.064	0.000	0.000	0.000	0.000
76	A	383	PHE	0	-0.002	-0.008	47.065	0.002	0.002	0.000	0.000	0.000	0.000
77	A	384	VAL	0	0.002	0.011	44.445	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	385	ILE	0	-0.023	-0.018	40.541	0.003	0.003	0.000	0.000	0.000	0.000
79	A	386	ASN	0	-0.012	-0.011	41.245	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	387	PHE	0	0.056	0.019	36.341	0.001	0.001	0.000	0.000	0.000	0.000
81	A	388	VAL	0	0.028	0.033	37.091	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	389	SER	0	-0.063	-0.039	38.982	0.000	0.000	0.000	0.000	0.000	0.000
83	A	390	GLY	0	0.040	0.024	39.985	0.001	0.001	0.000	0.000	0.000	0.000
84	A	391	LEU	0	-0.025	0.001	33.560	0.003	0.003	0.000	0.000	0.000	0.000
85	A	392	SER	0	-0.024	-0.016	33.203	0.002	0.002	0.000	0.000	0.000	0.000
86	A	393	SER	0	0.000	-0.002	32.439	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	394	GLY	0	0.002	-0.003	28.712	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	395	TRP	0	-0.052	-0.026	28.119	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	396	GLN	0	-0.026	-0.016	25.921	0.000	0.000	0.000	0.000	0.000	0.000
90	A	397	THR	0	0.049	0.011	31.191	0.000	0.000	0.000	0.000	0.000	0.000
91	A	398	GLY	0	0.065	0.040	30.320	0.004	0.004	0.000	0.000	0.000	0.000
92	A	399	ASP	-1	-0.808	-0.881	27.379	-0.199	-0.199	0.000	0.000	0.000	0.000
93	A	400	THR	0	-0.023	-0.027	29.498	0.007	0.007	0.000	0.000	0.000	0.000
94	A	401	GLU	-1	-0.876	-0.910	30.362	-0.157	-0.157	0.000	0.000	0.000	0.000
95	A	402	PRO	0	-0.009	0.001	30.996	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	403	SER	0	-0.040	-0.010	28.773	0.001	0.001	0.000	0.000	0.000	0.000
97	A	404	SER	0	-0.032	-0.031	30.629	0.003	0.003	0.000	0.000	0.000	0.000
98	A	405	THR	0	0.022	0.003	33.900	0.000	0.000	0.000	0.000	0.000	0.000
99	A	406	ILE	0	-0.026	0.000	36.573	0.005	0.005	0.000	0.000	0.000	0.000
100	A	407	ASP	-1	-0.742	-0.830	39.454	-0.071	-0.071	0.000	0.000	0.000	0.000
101	A	408	PRO	0	-0.053	-0.037	42.305	0.004	0.004	0.000	0.000	0.000	0.000
102	A	409	LEU	0	-0.013	-0.008	35.718	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	410	SER	0	-0.058	-0.054	37.750	0.000	0.000	0.000	0.000	0.000	0.000
104	A	411	THR	0	0.003	-0.006	39.852	0.001	0.001	0.000	0.000	0.000	0.000
105	A	412	THR	0	-0.028	-0.009	42.660	0.002	0.002	0.000	0.000	0.000	0.000
106	A	413	PHE	0	0.013	-0.005	44.536	0.001	0.001	0.000	0.000	0.000	0.000
107	A	414	ALA	0	-0.003	0.019	47.759	0.000	0.000	0.000	0.000	0.000	0.000
108	A	415	ALA	0	0.015	0.001	49.078	0.002	0.002	0.000	0.000	0.000	0.000
109	A	416	VAL	0	0.006	-0.008	51.961	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	417	GLN	0	-0.039	-0.023	54.807	0.001	0.001	0.000	0.000	0.000	0.000
111	A	418	PHE	0	0.023	0.009	57.525	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	419	LEU	0	-0.005	0.000	59.396	0.002	0.002	0.000	0.000	0.000	0.000
113	A	420	ASN	0	0.013	0.011	62.738	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	421	ASN	0	0.006	-0.011	66.185	0.001	0.001	0.000	0.000	0.000	0.000
115	A	422	GLY	0	0.026	0.017	67.596	0.000	0.000	0.000	0.000	0.000	0.000
116	A	423	GLN	0	-0.032	-0.006	67.053	0.000	0.000	0.000	0.000	0.000	0.000
117	A	424	ARG	1	0.920	0.955	57.952	0.032	0.032	0.000	0.000	0.000	0.000
118	A	425	ILE	0	-0.019	-0.010	62.403	0.001	0.001	0.000	0.000	0.000	0.000
119	A	426	ASP	-1	-0.857	-0.906	58.565	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	427	ALA	0	-0.045	-0.022	57.395	0.001	0.001	0.000	0.000	0.000	0.000
121	A	428	PHE	0	0.001	0.002	52.540	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	429	ARG	1	0.766	0.868	51.326	0.043	0.043	0.000	0.000	0.000	0.000
123	A	430	ILE	0	-0.001	0.011	48.140	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	431	MET	0	-0.052	-0.016	45.826	0.001	0.001	0.000	0.000	0.000	0.000
125	A	432	GLY	0	0.037	0.010	43.821	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	433	VAL	0	-0.040	-0.014	38.111	0.000	0.000	0.000	0.000	0.000	0.000
127	A	434	SER	0	-0.085	-0.053	41.027	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	435	GLU	-1	-0.809	-0.892	40.673	-0.078	-0.078	0.000	0.000	0.000	0.000
129	A	436	TRP	0	-0.009	-0.025	34.144	0.000	0.000	0.000	0.000	0.000	0.000
130	A	437	THR	0	0.005	0.010	38.740	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	438	ASP	-1	-0.910	-0.951	37.372	-0.108	-0.108	0.000	0.000	0.000	0.000
132	A	439	GLY	0	0.016	-0.013	37.094	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	440	GLU	-1	-0.893	-0.933	38.070	-0.076	-0.076	0.000	0.000	0.000	0.000
134	A	441	LEU	0	0.015	0.016	37.448	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	442	GLU	-1	-0.810	-0.902	40.395	-0.064	-0.064	0.000	0.000	0.000	0.000
136	A	443	ILE	0	0.000	-0.013	41.423	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	444	LYS	1	0.818	0.902	44.523	0.072	0.072	0.000	0.000	0.000	0.000
138	A	445	ASN	0	-0.051	-0.034	47.644	0.002	0.002	0.000	0.000	0.000	0.000
139	A	446	TYR	0	0.002	-0.020	45.564	0.003	0.003	0.000	0.000	0.000	0.000
140	A	447	GLY	0	0.045	0.033	51.828	0.002	0.002	0.000	0.000	0.000	0.000
141	A	448	GLY	0	0.007	0.000	53.460	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	449	THR	0	0.010	0.011	55.490	0.001	0.001	0.000	0.000	0.000	0.000
143	A	450	TYR	0	-0.035	-0.037	58.121	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	451	THR	0	-0.006	0.003	60.780	0.002	0.002	0.000	0.000	0.000	0.000
145	A	452	GLY	0	0.021	0.033	63.401	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	453	HIS	0	-0.073	-0.048	60.505	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	454	THR	0	-0.012	-0.014	64.202	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	455	GLN	0	-0.010	-0.007	59.969	0.000	0.000	0.000	0.000	0.000	0.000
149	A	456	VAL	0	0.007	0.009	55.633	0.001	0.001	0.000	0.000	0.000	0.000
150	A	457	TYR	0	-0.019	-0.012	53.350	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	458	TRP	0	0.027	-0.010	50.578	0.000	0.000	0.000	0.000	0.000	0.000
152	A	459	ALA	0	0.039	0.017	50.588	0.000	0.000	0.000	0.000	0.000	0.000
153	A	460	PRO	0	-0.016	-0.020	45.974	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	461	TRP	0	0.013	0.012	44.597	0.001	0.001	0.000	0.000	0.000	0.000
155	A	462	THR	0	-0.022	-0.020	38.750	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	463	ILE	0	0.004	0.011	39.725	0.004	0.004	0.000	0.000	0.000	0.000
157	A	464	MET	0	-0.001	0.016	33.910	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	465	TYR	0	-0.038	-0.015	33.731	0.009	0.009	0.000	0.000	0.000	0.000
159	A	466	PRO	0	0.053	0.031	30.644	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	467	CYS	0	-0.043	-0.032	29.258	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	468	ASN	0	-0.040	-0.025	24.110	0.003	0.003	0.000	0.000	0.000	0.000
162	A	469	VAL	0	-0.034	-0.010	19.923	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:308:LEU)