FMO DATABASE

FMODB ID: N9YZQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1347879.402048
FMO2-HF: Nuclear repulsion	1288364.652565
FMO2-HF: Total energy	-59514.749483
FMO2-MP2: Total energy	-59683.880147

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.
-13.841	-6.3	2.774	-4.296	-6.015	0.026

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 : -0.882 / q_NPA : -0.951

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	-0.058	-0.025	3.820	-4.657	-3.397	-0.001	-0.536	-0.722	0.003
4	A	180	THR	0	0.069	0.045	2.415	-3.586	-2.669	1.575	-0.987	-1.504	-0.007
5	A	181	VAL	0	0.009	-0.011	4.969	1.023	1.045	-0.001	-0.004	-0.017	0.000
6	A	182	SER	0	0.004	-0.015	4.236	-3.026	-2.909	-0.001	-0.006	-0.110	0.000
7	A	183	TYR	0	-0.031	0.015	2.449	-14.008	-9.116	1.203	-2.706	-3.388	0.030
8	A	184	SER	0	0.000	-0.003	4.512	-2.340	-2.181	0.000	-0.041	-0.118	0.000
9	A	185	GLN	0	-0.004	0.016	8.053	-5.206	-5.206	0.000	0.000	0.000	0.000
10	A	186	SER	0	-0.038	-0.022	9.278	2.143	2.143	0.000	0.000	0.000	0.000
11	A	187	SER	0	-0.028	-0.012	12.029	-0.970	-0.970	0.000	0.000	0.000	0.000
12	A	188	LEU	0	0.007	0.025	15.320	0.365	0.365	0.000	0.000	0.000	0.000
13	A	189	ILE	0	-0.009	-0.017	18.249	-0.307	-0.307	0.000	0.000	0.000	0.000
14	A	190	HIS	0	0.029	0.022	21.147	-0.483	-0.483	0.000	0.000	0.000	0.000
15	A	191	LEU	0	-0.006	0.008	24.702	-0.184	-0.184	0.000	0.000	0.000	0.000
16	A	192	VAL	0	0.023	0.030	28.091	-0.160	-0.160	0.000	0.000	0.000	0.000
17	A	193	GLY	0	0.076	0.035	30.544	-0.180	-0.180	0.000	0.000	0.000	0.000
18	A	194	PRO	0	-0.063	-0.059	33.923	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	195	SER	0	0.021	0.008	34.028	-0.153	-0.153	0.000	0.000	0.000	0.000
20	A	196	ASP	-1	-0.868	-0.931	33.961	9.265	9.265	0.000	0.000	0.000	0.000
21	A	197	CYM	-1	-0.717	-0.769	36.784	7.678	7.678	0.000	0.000	0.000	0.000
22	A	198	THR	0	-0.006	-0.053	40.193	0.026	0.026	0.000	0.000	0.000	0.000
23	A	199	LEU	0	-0.065	-0.019	40.047	-0.151	-0.151	0.000	0.000	0.000	0.000
24	A	200	HIS	0	-0.054	-0.025	41.140	0.048	0.048	0.000	0.000	0.000	0.000
25	A	201	GLY	0	0.039	0.019	39.987	-0.131	-0.131	0.000	0.000	0.000	0.000
26	A	202	PHE	0	-0.038	-0.034	36.324	0.187	0.187	0.000	0.000	0.000	0.000
27	A	203	VAL	0	0.002	0.004	30.753	-0.107	-0.107	0.000	0.000	0.000	0.000
28	A	204	HIS	0	0.010	0.019	34.109	0.017	0.017	0.000	0.000	0.000	0.000
29	A	205	GLY	0	0.055	0.013	32.052	0.312	0.312	0.000	0.000	0.000	0.000
30	A	206	GLY	0	0.042	0.007	30.690	0.342	0.342	0.000	0.000	0.000	0.000
31	A	207	VAL	0	-0.006	0.008	29.289	0.275	0.275	0.000	0.000	0.000	0.000
32	A	208	THR	0	0.007	-0.007	26.850	0.470	0.470	0.000	0.000	0.000	0.000
33	A	209	MET	0	-0.010	-0.003	26.001	0.374	0.374	0.000	0.000	0.000	0.000
34	A	210	LYS	1	0.952	0.993	25.580	-10.994	-10.994	0.000	0.000	0.000	0.000
35	A	211	LEU	0	0.008	0.001	23.609	0.460	0.460	0.000	0.000	0.000	0.000
36	A	212	MET	0	-0.052	-0.023	21.717	0.572	0.572	0.000	0.000	0.000	0.000
37	A	213	ASP	-1	-0.806	-0.879	20.882	14.088	14.088	0.000	0.000	0.000	0.000
38	A	214	GLU	-1	-0.890	-0.951	20.680	13.861	13.861	0.000	0.000	0.000	0.000
39	A	215	VAL	0	-0.045	-0.016	15.965	1.014	1.014	0.000	0.000	0.000	0.000
40	A	216	ALA	0	0.019	0.003	15.982	1.438	1.438	0.000	0.000	0.000	0.000
41	A	217	GLY	0	0.062	0.033	16.663	0.730	0.730	0.000	0.000	0.000	0.000
42	A	218	ILE	0	-0.046	-0.027	12.954	1.001	1.001	0.000	0.000	0.000	0.000
43	A	219	VAL	0	-0.035	-0.007	11.453	1.561	1.561	0.000	0.000	0.000	0.000
44	A	220	ALA	0	0.036	0.010	12.170	1.555	1.555	0.000	0.000	0.000	0.000
45	A	221	ALA	0	-0.021	-0.022	13.627	0.612	0.612	0.000	0.000	0.000	0.000
46	A	222	ARG	1	0.882	0.928	8.637	-28.597	-28.597	0.000	0.000	0.000	0.000
47	A	223	HIS	0	-0.006	-0.018	9.019	4.477	4.477	0.000	0.000	0.000	0.000
48	A	224	CYS	0	-0.052	-0.021	10.168	-0.296	-0.296	0.000	0.000	0.000	0.000
49	A	225	LYS	1	0.843	0.941	7.116	-32.728	-32.728	0.000	0.000	0.000	0.000
50	A	226	THR	0	0.002	0.011	13.471	-0.834	-0.834	0.000	0.000	0.000	0.000
51	A	227	ASN	0	-0.065	-0.044	17.101	0.213	0.213	0.000	0.000	0.000	0.000
52	A	228	ILE	0	0.004	-0.017	16.464	0.226	0.226	0.000	0.000	0.000	0.000
53	A	229	VAL	0	0.001	-0.002	20.048	-0.418	-0.418	0.000	0.000	0.000	0.000
54	A	230	THR	0	0.014	-0.001	22.646	0.315	0.315	0.000	0.000	0.000	0.000
55	A	231	ALA	0	-0.065	-0.020	23.754	-0.491	-0.491	0.000	0.000	0.000	0.000
56	A	232	SER	0	-0.001	0.005	24.793	-0.424	-0.424	0.000	0.000	0.000	0.000
57	A	233	VAL	0	-0.017	-0.012	24.534	0.584	0.584	0.000	0.000	0.000	0.000
58	A	234	ASP	-1	-0.864	-0.925	25.379	10.626	10.626	0.000	0.000	0.000	0.000
59	A	235	ALA	0	-0.039	-0.035	26.078	0.333	0.333	0.000	0.000	0.000	0.000
60	A	236	ILE	0	0.030	0.014	26.986	0.294	0.294	0.000	0.000	0.000	0.000
61	A	237	ASN	0	-0.081	-0.026	27.919	-0.759	-0.759	0.000	0.000	0.000	0.000
62	A	238	PHE	0	-0.014	-0.023	28.778	0.366	0.366	0.000	0.000	0.000	0.000
63	A	239	HIS	0	-0.034	-0.015	26.709	-0.596	-0.596	0.000	0.000	0.000	0.000
64	A	240	ASP	-1	-0.812	-0.882	31.530	8.520	8.520	0.000	0.000	0.000	0.000
65	A	241	LYS	1	0.825	0.890	32.150	-8.123	-8.123	0.000	0.000	0.000	0.000
66	A	242	ILE	0	0.070	0.058	28.578	0.212	0.212	0.000	0.000	0.000	0.000
67	A	243	ARG	1	0.871	0.951	32.636	-8.829	-8.829	0.000	0.000	0.000	0.000
68	A	244	LYS	1	0.818	0.843	33.262	-7.789	-7.789	0.000	0.000	0.000	0.000
69	A	245	GLY	0	-0.015	-0.020	33.086	-0.193	-0.193	0.000	0.000	0.000	0.000
70	A	246	CYS	0	-0.041	-0.002	29.716	-0.080	-0.080	0.000	0.000	0.000	0.000
71	A	247	VAL	0	0.017	-0.003	25.455	0.063	0.063	0.000	0.000	0.000	0.000
72	A	248	ILE	0	0.014	0.001	24.861	0.023	0.023	0.000	0.000	0.000	0.000
73	A	249	THR	0	-0.031	-0.016	18.924	0.517	0.517	0.000	0.000	0.000	0.000
74	A	250	ILE	0	0.012	0.005	19.702	-0.211	-0.211	0.000	0.000	0.000	0.000
75	A	251	SER	0	0.014	-0.005	15.747	1.173	1.173	0.000	0.000	0.000	0.000
76	A	252	GLY	0	0.033	0.018	14.842	-1.221	-1.221	0.000	0.000	0.000	0.000
77	A	253	ARG	1	0.876	0.919	12.012	-16.784	-16.784	0.000	0.000	0.000	0.000
78	A	254	MET	0	-0.015	0.005	11.164	-1.628	-1.628	0.000	0.000	0.000	0.000
79	A	255	THR	0	-0.072	-0.076	12.342	0.885	0.885	0.000	0.000	0.000	0.000
80	A	256	PHE	0	0.037	0.013	14.383	-0.174	-0.174	0.000	0.000	0.000	0.000
81	A	257	THR	0	0.010	0.036	12.958	0.664	0.664	0.000	0.000	0.000	0.000
82	A	258	SER	0	0.013	0.035	15.623	-0.235	-0.235	0.000	0.000	0.000	0.000
83	A	259	ASN	0	0.014	-0.005	17.436	0.971	0.971	0.000	0.000	0.000	0.000
84	A	260	LYS	1	0.855	0.920	18.617	-11.605	-11.605	0.000	0.000	0.000	0.000
85	A	261	SER	0	-0.023	-0.008	18.855	-0.452	-0.452	0.000	0.000	0.000	0.000
86	A	262	MET	0	0.021	0.022	14.524	1.029	1.029	0.000	0.000	0.000	0.000
87	A	263	GLU	-1	-0.762	-0.834	16.462	13.901	13.901	0.000	0.000	0.000	0.000
88	A	264	ILE	0	-0.004	0.003	14.688	1.217	1.217	0.000	0.000	0.000	0.000
89	A	265	GLU	-1	-0.816	-0.884	16.333	15.299	15.299	0.000	0.000	0.000	0.000
90	A	266	VAL	0	-0.015	-0.020	17.035	1.082	1.082	0.000	0.000	0.000	0.000
91	A	267	LEU	0	-0.057	-0.028	18.564	-0.988	-0.988	0.000	0.000	0.000	0.000
92	A	268	VAL	0	0.004	-0.003	20.742	0.494	0.494	0.000	0.000	0.000	0.000
93	A	269	ASP	-1	-0.766	-0.846	22.039	13.544	13.544	0.000	0.000	0.000	0.000
94	A	270	ALA	0	-0.007	-0.011	24.445	0.152	0.152	0.000	0.000	0.000	0.000
95	A	271	ASP	-1	-0.771	-0.892	25.290	12.185	12.185	0.000	0.000	0.000	0.000
96	A	272	PRO	0	-0.010	-0.008	28.190	-0.074	-0.074	0.000	0.000	0.000	0.000
97	A	273	VAL	0	-0.001	0.008	30.123	0.206	0.206	0.000	0.000	0.000	0.000
98	A	274	VAL	0	-0.029	-0.012	31.838	-0.061	-0.061	0.000	0.000	0.000	0.000
99	A	275	ASP	-1	-0.890	-0.920	33.232	8.914	8.914	0.000	0.000	0.000	0.000
100	A	276	ASN	0	0.011	0.002	31.573	0.213	0.213	0.000	0.000	0.000	0.000
101	A	277	SER	0	0.033	0.006	34.224	0.129	0.129	0.000	0.000	0.000	0.000
102	A	278	GLN	0	-0.107	-0.068	32.650	-0.411	-0.411	0.000	0.000	0.000	0.000
103	A	279	LYS	1	0.858	0.927	26.166	-11.546	-11.546	0.000	0.000	0.000	0.000
104	A	280	ARG	1	0.813	0.903	20.592	-14.371	-14.371	0.000	0.000	0.000	0.000
105	A	281	TYR	0	-0.052	-0.033	27.676	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	282	ARG	1	0.903	0.929	21.596	-13.471	-13.471	0.000	0.000	0.000	0.000
107	A	283	ALA	0	0.009	0.003	26.623	-0.384	-0.384	0.000	0.000	0.000	0.000
108	A	284	ALA	0	0.018	-0.005	26.331	-0.422	-0.422	0.000	0.000	0.000	0.000
109	A	285	SER	0	0.002	0.004	23.470	0.436	0.436	0.000	0.000	0.000	0.000
110	A	286	ALA	0	-0.013	0.002	22.723	-0.589	-0.589	0.000	0.000	0.000	0.000
111	A	287	PHE	0	0.025	0.026	19.903	0.746	0.746	0.000	0.000	0.000	0.000
112	A	288	PHE	0	0.032	0.012	20.046	-0.646	-0.646	0.000	0.000	0.000	0.000
113	A	289	THR	0	0.006	-0.011	19.907	0.821	0.821	0.000	0.000	0.000	0.000
114	A	290	TYR	0	0.011	-0.021	18.363	-0.186	-0.186	0.000	0.000	0.000	0.000
115	A	291	VAL	0	0.002	0.002	19.839	0.212	0.212	0.000	0.000	0.000	0.000
116	A	292	SER	0	0.017	0.011	18.253	-0.079	-0.079	0.000	0.000	0.000	0.000
117	A	293	LEU	0	0.001	0.003	20.402	-0.421	-0.421	0.000	0.000	0.000	0.000
118	A	294	ASN	0	0.055	0.033	23.166	0.221	0.221	0.000	0.000	0.000	0.000
119	A	295	GLN	0	0.004	-0.028	24.985	-0.259	-0.259	0.000	0.000	0.000	0.000
120	A	296	GLU	-1	-0.876	-0.905	27.769	9.520	9.520	0.000	0.000	0.000	0.000
121	A	297	GLY	0	0.004	0.000	28.075	-0.252	-0.252	0.000	0.000	0.000	0.000
122	A	298	LYS	1	0.850	0.911	27.719	-9.878	-9.878	0.000	0.000	0.000	0.000
123	A	299	PRO	0	0.051	0.030	23.437	0.341	0.341	0.000	0.000	0.000	0.000
124	A	300	MET	0	-0.058	-0.014	19.378	-0.739	-0.739	0.000	0.000	0.000	0.000
125	A	301	PRO	0	-0.039	-0.035	18.888	0.210	0.210	0.000	0.000	0.000	0.000
126	A	302	VAL	0	0.031	0.029	14.765	0.317	0.317	0.000	0.000	0.000	0.000
127	A	303	PRO	0	0.004	0.009	10.951	-0.442	-0.442	0.000	0.000	0.000	0.000
128	A	304	GLN	0	-0.053	-0.045	11.812	-0.402	-0.402	0.000	0.000	0.000	0.000
129	A	305	LEU	0	-0.010	-0.010	8.384	1.629	1.629	0.000	0.000	0.000	0.000
130	A	306	VAL	0	-0.038	-0.022	6.263	-1.916	-1.916	0.000	0.000	0.000	0.000
131	A	307	PRO	0	-0.066	-0.026	7.380	1.835	1.835	0.000	0.000	0.000	0.000
132	A	308	GLU	-1	-0.928	-0.966	4.541	32.826	33.000	-0.001	-0.016	-0.156	0.000
133	A	309	THR	0	-0.034	-0.036	8.836	-1.908	-1.908	0.000	0.000	0.000	0.000
134	A	310	GLU	-1	-0.877	-0.959	11.727	16.682	16.682	0.000	0.000	0.000	0.000
135	A	311	ASP	-1	-0.848	-0.908	14.152	17.092	17.092	0.000	0.000	0.000	0.000
136	A	312	GLU	-1	-0.820	-0.883	8.525	25.717	25.717	0.000	0.000	0.000	0.000
137	A	313	LYS	1	0.905	0.939	12.921	-14.937	-14.937	0.000	0.000	0.000	0.000
138	A	314	LYS	1	0.854	0.911	14.646	-13.729	-13.729	0.000	0.000	0.000	0.000
139	A	315	ARG	1	0.839	0.892	13.127	-19.205	-19.205	0.000	0.000	0.000	0.000
140	A	316	PHE	0	0.048	0.037	13.184	-0.684	-0.684	0.000	0.000	0.000	0.000
141	A	317	GLU	-1	-0.845	-0.913	15.965	13.125	13.125	0.000	0.000	0.000	0.000
142	A	318	GLU	-1	-0.865	-0.920	19.342	12.597	12.597	0.000	0.000	0.000	0.000
143	A	319	GLY	0	0.036	0.010	18.705	-0.472	-0.472	0.000	0.000	0.000	0.000
144	A	320	LYS	1	0.834	0.916	19.440	-13.402	-13.402	0.000	0.000	0.000	0.000
145	A	321	GLY	0	-0.016	-0.012	20.965	-0.467	-0.467	0.000	0.000	0.000	0.000
146	A	322	ARG	1	0.861	0.910	19.729	-14.005	-14.005	0.000	0.000	0.000	0.000
147	A	323	TYR	0	0.033	0.018	21.851	-0.197	-0.197	0.000	0.000	0.000	0.000
148	A	324	LEU	0	-0.053	-0.024	23.939	-0.339	-0.339	0.000	0.000	0.000	0.000
149	A	325	GLN	0	-0.036	-0.009	26.562	-0.184	-0.184	0.000	0.000	0.000	0.000
150	A	326	MET	0	-0.100	-0.032	27.209	-0.142	-0.142	0.000	0.000	0.000	0.000

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