FMO DATABASE

FMODB ID: 85YGY

Calculation Name: 2Q2B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q2B

Chain ID: A

ChEMBL ID:

UniProt ID: Q91V12

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	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	150
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1346501.506734
FMO2-HF: Nuclear repulsion	1286987.931566
FMO2-HF: Total energy	-59513.575168
FMO2-MP2: Total energy	-59682.703885

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:177:GLU)

Summations of interaction energy for fragment #1(A:177:GLU)

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.
-3.116	2.594	2.605	-3.202	-5.114	0.005

Interaction energy analysis for fragmet #1(A:177:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.898 / q_NPA : -0.948

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	179	ASN	0	-0.044	-0.022	3.820	-5.075	-3.813	-0.002	-0.530	-0.730	0.003
4	A	180	THR	0	0.061	0.032	2.493	-3.190	-1.981	1.366	-0.947	-1.628	-0.007
5	A	181	VAL	0	0.010	-0.010	4.952	0.688	0.709	-0.001	-0.004	-0.016	0.000
6	A	182	SER	0	0.026	-0.003	4.308	-2.127	-1.988	-0.001	-0.005	-0.133	0.000
7	A	183	TYR	0	-0.019	0.023	2.254	-7.643	-4.843	1.245	-1.679	-2.366	0.009
8	A	184	SER	0	0.010	-0.008	4.621	-2.222	-2.093	-0.001	-0.030	-0.099	0.000
9	A	185	GLN	0	-0.017	0.013	8.065	-3.427	-3.427	0.000	0.000	0.000	0.000
10	A	186	SER	0	-0.053	-0.038	9.270	1.890	1.890	0.000	0.000	0.000	0.000
11	A	187	SER	0	-0.044	-0.023	12.043	-0.997	-0.997	0.000	0.000	0.000	0.000
12	A	188	LEU	0	0.018	0.028	15.265	0.376	0.376	0.000	0.000	0.000	0.000
13	A	189	ILE	0	-0.003	-0.011	17.947	-0.271	-0.271	0.000	0.000	0.000	0.000
14	A	190	HIS	0	0.024	0.017	21.056	-0.577	-0.577	0.000	0.000	0.000	0.000
15	A	191	LEU	0	-0.006	0.011	24.648	-0.168	-0.168	0.000	0.000	0.000	0.000
16	A	192	VAL	0	0.021	0.031	28.005	-0.162	-0.162	0.000	0.000	0.000	0.000
17	A	193	GLY	0	0.083	0.038	30.486	-0.179	-0.179	0.000	0.000	0.000	0.000
18	A	194	PRO	0	-0.053	-0.066	33.871	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	195	SER	0	-0.001	0.003	33.858	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	196	ASP	-1	-0.861	-0.924	33.816	9.264	9.264	0.000	0.000	0.000	0.000
21	A	197	CYM	-1	-0.735	-0.763	36.645	7.729	7.729	0.000	0.000	0.000	0.000
22	A	198	THR	0	0.022	-0.039	39.972	0.007	0.007	0.000	0.000	0.000	0.000
23	A	199	LEU	0	-0.052	-0.012	40.121	-0.154	-0.154	0.000	0.000	0.000	0.000
24	A	200	HIS	0	-0.062	-0.033	41.119	0.022	0.022	0.000	0.000	0.000	0.000
25	A	201	GLY	0	0.041	0.021	39.894	-0.127	-0.127	0.000	0.000	0.000	0.000
26	A	202	PHE	0	-0.054	-0.041	36.157	0.166	0.166	0.000	0.000	0.000	0.000
27	A	203	VAL	0	0.007	0.007	30.796	-0.117	-0.117	0.000	0.000	0.000	0.000
28	A	204	HIS	0	0.008	0.017	34.066	0.049	0.049	0.000	0.000	0.000	0.000
29	A	205	GLY	0	0.056	0.014	32.053	0.305	0.305	0.000	0.000	0.000	0.000
30	A	206	GLY	0	0.040	0.003	30.739	0.335	0.335	0.000	0.000	0.000	0.000
31	A	207	VAL	0	-0.010	0.007	29.274	0.265	0.265	0.000	0.000	0.000	0.000
32	A	208	THR	0	0.013	0.000	26.547	0.474	0.474	0.000	0.000	0.000	0.000
33	A	209	MET	0	-0.019	-0.007	26.052	0.373	0.373	0.000	0.000	0.000	0.000
34	A	210	LYS	1	0.970	0.998	25.708	-10.687	-10.687	0.000	0.000	0.000	0.000
35	A	211	LEU	0	0.036	0.011	23.535	0.439	0.439	0.000	0.000	0.000	0.000
36	A	212	MET	0	-0.057	-0.022	21.791	0.562	0.562	0.000	0.000	0.000	0.000
37	A	213	ASP	-1	-0.828	-0.887	21.008	14.026	14.026	0.000	0.000	0.000	0.000
38	A	214	GLU	-1	-0.905	-0.952	20.822	13.874	13.874	0.000	0.000	0.000	0.000
39	A	215	VAL	0	-0.049	-0.018	16.019	0.994	0.994	0.000	0.000	0.000	0.000
40	A	216	ALA	0	0.016	0.000	16.166	1.390	1.390	0.000	0.000	0.000	0.000
41	A	217	GLY	0	0.058	0.033	16.564	0.703	0.703	0.000	0.000	0.000	0.000
42	A	218	ILE	0	-0.049	-0.027	13.117	0.974	0.974	0.000	0.000	0.000	0.000
43	A	219	VAL	0	-0.013	-0.004	11.934	1.501	1.501	0.000	0.000	0.000	0.000
44	A	220	ALA	0	0.018	0.008	11.814	1.460	1.460	0.000	0.000	0.000	0.000
45	A	221	ALA	0	-0.021	-0.019	13.295	0.568	0.568	0.000	0.000	0.000	0.000
46	A	222	ARG	1	0.881	0.934	8.509	-27.986	-27.986	0.000	0.000	0.000	0.000
47	A	223	HIS	0	-0.032	-0.034	8.752	3.918	3.918	0.000	0.000	0.000	0.000
48	A	224	CYS	0	-0.060	-0.023	9.868	-0.380	-0.380	0.000	0.000	0.000	0.000
49	A	225	LYS	1	0.859	0.947	7.112	-32.096	-32.096	0.000	0.000	0.000	0.000
50	A	226	THR	0	-0.005	0.011	13.364	-0.807	-0.807	0.000	0.000	0.000	0.000
51	A	227	ASN	0	-0.051	-0.032	16.985	0.208	0.208	0.000	0.000	0.000	0.000
52	A	228	ILE	0	0.012	-0.013	16.253	0.235	0.235	0.000	0.000	0.000	0.000
53	A	229	VAL	0	0.000	0.000	19.762	-0.412	-0.412	0.000	0.000	0.000	0.000
54	A	230	THR	0	0.013	-0.005	22.295	0.277	0.277	0.000	0.000	0.000	0.000
55	A	231	ALA	0	-0.068	-0.025	23.594	-0.483	-0.483	0.000	0.000	0.000	0.000
56	A	232	SER	0	-0.011	-0.015	24.810	-0.451	-0.451	0.000	0.000	0.000	0.000
57	A	233	VAL	0	-0.023	-0.007	24.561	0.580	0.580	0.000	0.000	0.000	0.000
58	A	234	ASP	-1	-0.864	-0.925	25.374	10.536	10.536	0.000	0.000	0.000	0.000
59	A	235	ALA	0	-0.048	-0.036	26.056	0.336	0.336	0.000	0.000	0.000	0.000
60	A	236	ILE	0	0.020	0.004	27.017	0.287	0.287	0.000	0.000	0.000	0.000
61	A	237	ASN	0	-0.043	-0.008	27.496	-0.743	-0.743	0.000	0.000	0.000	0.000
62	A	238	PHE	0	-0.023	-0.029	28.747	0.357	0.357	0.000	0.000	0.000	0.000
63	A	239	HIS	0	-0.041	-0.017	26.706	-0.601	-0.601	0.000	0.000	0.000	0.000
64	A	240	ASP	-1	-0.935	-0.976	31.405	9.111	9.111	0.000	0.000	0.000	0.000
65	A	241	LYS	1	0.932	0.976	31.974	-8.012	-8.012	0.000	0.000	0.000	0.000
66	A	242	ILE	0	0.114	0.080	28.210	0.193	0.193	0.000	0.000	0.000	0.000
67	A	243	ARG	1	0.932	0.978	32.486	-8.721	-8.721	0.000	0.000	0.000	0.000
68	A	244	LYS	1	0.780	0.804	33.113	-7.807	-7.807	0.000	0.000	0.000	0.000
69	A	245	GLY	0	-0.054	-0.030	32.941	-0.164	-0.164	0.000	0.000	0.000	0.000
70	A	246	CYS	0	-0.029	0.004	29.417	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	247	VAL	0	-0.001	-0.013	24.994	0.059	0.059	0.000	0.000	0.000	0.000
72	A	248	ILE	0	0.008	-0.002	24.529	0.030	0.030	0.000	0.000	0.000	0.000
73	A	249	THR	0	-0.036	-0.020	18.662	0.581	0.581	0.000	0.000	0.000	0.000
74	A	250	ILE	0	0.012	0.007	19.686	-0.192	-0.192	0.000	0.000	0.000	0.000
75	A	251	SER	0	-0.002	-0.012	15.529	1.160	1.160	0.000	0.000	0.000	0.000
76	A	252	GLY	0	0.032	0.015	14.783	-1.209	-1.209	0.000	0.000	0.000	0.000
77	A	253	ARG	1	0.891	0.937	12.000	-16.491	-16.491	0.000	0.000	0.000	0.000
78	A	254	MET	0	-0.002	0.012	11.092	-1.572	-1.572	0.000	0.000	0.000	0.000
79	A	255	THR	0	-0.084	-0.088	12.279	0.985	0.985	0.000	0.000	0.000	0.000
80	A	256	PHE	0	0.041	0.013	14.367	-0.171	-0.171	0.000	0.000	0.000	0.000
81	A	257	THR	0	0.007	0.036	12.943	0.616	0.616	0.000	0.000	0.000	0.000
82	A	258	SER	0	0.008	0.045	15.604	-0.210	-0.210	0.000	0.000	0.000	0.000
83	A	259	ASN	0	0.014	-0.014	17.417	1.033	1.033	0.000	0.000	0.000	0.000
84	A	260	LYS	1	0.908	0.952	18.598	-11.336	-11.336	0.000	0.000	0.000	0.000
85	A	261	SER	0	-0.026	-0.015	18.839	-0.500	-0.500	0.000	0.000	0.000	0.000
86	A	262	MET	0	0.055	0.032	14.470	0.964	0.964	0.000	0.000	0.000	0.000
87	A	263	GLU	-1	-0.748	-0.813	16.432	13.732	13.732	0.000	0.000	0.000	0.000
88	A	264	ILE	0	-0.012	0.003	14.846	1.224	1.224	0.000	0.000	0.000	0.000
89	A	265	GLU	-1	-0.851	-0.912	16.293	14.822	14.822	0.000	0.000	0.000	0.000
90	A	266	VAL	0	-0.019	-0.018	17.016	1.095	1.095	0.000	0.000	0.000	0.000
91	A	267	LEU	0	-0.073	-0.040	18.270	-0.926	-0.926	0.000	0.000	0.000	0.000
92	A	268	VAL	0	0.000	-0.003	20.610	0.511	0.511	0.000	0.000	0.000	0.000
93	A	269	ASP	-1	-0.780	-0.861	21.654	13.603	13.603	0.000	0.000	0.000	0.000
94	A	270	ALA	0	-0.003	-0.012	24.203	0.164	0.164	0.000	0.000	0.000	0.000
95	A	271	ASP	-1	-0.833	-0.937	25.400	11.995	11.995	0.000	0.000	0.000	0.000
96	A	272	PRO	0	-0.024	-0.012	27.900	-0.102	-0.102	0.000	0.000	0.000	0.000
97	A	273	VAL	0	-0.010	0.004	30.043	0.199	0.199	0.000	0.000	0.000	0.000
98	A	274	VAL	0	-0.030	-0.014	31.560	-0.069	-0.069	0.000	0.000	0.000	0.000
99	A	275	ASP	-1	-0.903	-0.893	32.960	8.873	8.873	0.000	0.000	0.000	0.000
100	A	276	ASN	0	0.019	-0.035	31.189	0.224	0.224	0.000	0.000	0.000	0.000
101	A	277	SER	0	-0.007	0.004	33.856	0.217	0.217	0.000	0.000	0.000	0.000
102	A	278	GLN	0	-0.053	-0.048	32.141	-0.407	-0.407	0.000	0.000	0.000	0.000
103	A	279	LYS	1	0.920	0.975	25.419	-11.867	-11.867	0.000	0.000	0.000	0.000
104	A	280	ARG	1	0.871	0.935	19.692	-14.621	-14.621	0.000	0.000	0.000	0.000
105	A	281	TYR	0	-0.039	-0.021	27.305	0.001	0.001	0.000	0.000	0.000	0.000
106	A	282	ARG	1	0.891	0.924	21.279	-13.491	-13.491	0.000	0.000	0.000	0.000
107	A	283	ALA	0	0.027	0.014	26.414	-0.366	-0.366	0.000	0.000	0.000	0.000
108	A	284	ALA	0	0.010	-0.005	26.164	-0.425	-0.425	0.000	0.000	0.000	0.000
109	A	285	SER	0	0.001	-0.008	23.327	0.433	0.433	0.000	0.000	0.000	0.000
110	A	286	ALA	0	-0.016	0.004	22.695	-0.576	-0.576	0.000	0.000	0.000	0.000
111	A	287	PHE	0	0.032	0.031	19.699	0.740	0.740	0.000	0.000	0.000	0.000
112	A	288	PHE	0	0.033	0.012	20.104	-0.649	-0.649	0.000	0.000	0.000	0.000
113	A	289	THR	0	-0.015	-0.007	19.918	0.883	0.883	0.000	0.000	0.000	0.000
114	A	290	TYR	0	0.040	-0.014	18.187	-0.201	-0.201	0.000	0.000	0.000	0.000
115	A	291	VAL	0	-0.007	-0.001	19.767	0.216	0.216	0.000	0.000	0.000	0.000
116	A	292	SER	0	0.019	0.005	17.953	-0.062	-0.062	0.000	0.000	0.000	0.000
117	A	293	LEU	0	-0.025	-0.013	20.201	-0.388	-0.388	0.000	0.000	0.000	0.000
118	A	294	ASN	0	0.090	0.049	23.058	0.121	0.121	0.000	0.000	0.000	0.000
119	A	295	GLN	0	0.008	-0.029	24.919	-0.349	-0.349	0.000	0.000	0.000	0.000
120	A	296	GLU	-1	-0.987	-0.972	27.719	9.274	9.274	0.000	0.000	0.000	0.000
121	A	297	GLY	0	0.001	0.001	27.913	-0.235	-0.235	0.000	0.000	0.000	0.000
122	A	298	LYS	1	0.953	0.977	27.573	-9.841	-9.841	0.000	0.000	0.000	0.000
123	A	299	PRO	0	0.010	0.009	23.491	0.307	0.307	0.000	0.000	0.000	0.000
124	A	300	MET	0	-0.079	-0.027	19.062	-0.732	-0.732	0.000	0.000	0.000	0.000
125	A	301	PRO	0	-0.066	-0.052	19.171	0.226	0.226	0.000	0.000	0.000	0.000
126	A	302	VAL	0	0.024	0.025	14.692	0.265	0.265	0.000	0.000	0.000	0.000
127	A	303	PRO	0	0.024	0.012	11.122	-0.483	-0.483	0.000	0.000	0.000	0.000
128	A	304	GLN	0	-0.045	-0.022	11.977	-0.505	-0.505	0.000	0.000	0.000	0.000
129	A	305	LEU	0	0.008	-0.001	8.331	1.613	1.613	0.000	0.000	0.000	0.000
130	A	306	VAL	0	-0.042	-0.028	6.066	-1.865	-1.865	0.000	0.000	0.000	0.000
131	A	307	PRO	0	-0.072	-0.028	7.368	1.935	1.935	0.000	0.000	0.000	0.000
132	A	308	GLU	-1	-0.915	-0.962	4.781	33.341	33.491	-0.001	-0.007	-0.142	0.000
133	A	309	THR	0	-0.003	0.008	8.833	-1.550	-1.550	0.000	0.000	0.000	0.000
134	A	310	GLU	-1	-0.870	-0.951	11.726	16.751	16.751	0.000	0.000	0.000	0.000
135	A	311	ASP	-1	-0.958	-0.984	14.204	16.687	16.687	0.000	0.000	0.000	0.000
136	A	312	GLU	-1	-0.901	-0.955	8.770	26.578	26.578	0.000	0.000	0.000	0.000
137	A	313	LYS	1	0.991	0.994	12.913	-14.803	-14.803	0.000	0.000	0.000	0.000
138	A	314	LYS	1	0.899	0.958	14.637	-13.544	-13.544	0.000	0.000	0.000	0.000
139	A	315	ARG	1	0.967	0.976	12.523	-19.827	-19.827	0.000	0.000	0.000	0.000
140	A	316	PHE	0	0.038	0.033	13.081	-0.621	-0.621	0.000	0.000	0.000	0.000
141	A	317	GLU	-1	-0.944	-0.993	15.951	13.588	13.588	0.000	0.000	0.000	0.000
142	A	318	GLU	-1	-0.947	-0.981	19.330	12.652	12.652	0.000	0.000	0.000	0.000
143	A	319	GLY	0	0.026	-0.002	18.687	-0.455	-0.455	0.000	0.000	0.000	0.000
144	A	320	LYS	1	0.921	0.966	19.528	-13.349	-13.349	0.000	0.000	0.000	0.000
145	A	321	GLY	0	-0.019	-0.017	20.949	-0.476	-0.476	0.000	0.000	0.000	0.000
146	A	322	ARG	1	0.885	0.933	19.815	-13.922	-13.922	0.000	0.000	0.000	0.000
147	A	323	TYR	0	0.023	0.013	21.869	-0.247	-0.247	0.000	0.000	0.000	0.000
148	A	324	LEU	0	-0.072	-0.039	23.920	-0.327	-0.327	0.000	0.000	0.000	0.000
149	A	325	GLN	0	-0.045	-0.015	26.544	-0.099	-0.099	0.000	0.000	0.000	0.000
150	A	326	MET	0	-0.070	-0.011	27.208	-0.232	-0.232	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:177:GLU)