FMO DATABASE

FMODB ID: NN7MQ

Calculation Name: 2Q9Q-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q9Q

Chain ID: C

ChEMBL ID:

UniProt ID: Q14691

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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1252201.370568
FMO2-HF: Nuclear repulsion	1191227.025374
FMO2-HF: Total energy	-60974.345193
FMO2-MP2: Total energy	-61146.948803

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(C:1:MET)

Summations of interaction energy for fragment #1(C:1:MET)

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.
-8.172	-5.117	3.246	-1.214	-5.085	-0.004

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.051

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	C	3	CYS	0	-0.061	-0.046	2.520	-6.597	-5.276	1.536	-0.441	-2.416	-0.005
4	C	4	GLU	-1	-0.849	-0.913	2.777	-3.689	-2.578	0.281	-0.330	-1.062	0.000
5	C	5	LYS	1	0.844	0.927	4.883	2.381	2.497	-0.001	-0.008	-0.106	0.000
6	C	6	ALA	0	0.028	0.001	7.670	0.509	0.509	0.000	0.000	0.000	0.000
7	C	7	MET	0	-0.022	0.012	7.141	0.517	0.517	0.000	0.000	0.000	0.000
8	C	8	GLU	-1	-0.846	-0.902	8.400	-1.221	-1.221	0.000	0.000	0.000	0.000
9	C	9	LEU	0	0.022	0.023	10.719	0.189	0.189	0.000	0.000	0.000	0.000
10	C	10	ILE	0	-0.020	-0.013	12.675	0.120	0.120	0.000	0.000	0.000	0.000
11	C	11	ARG	1	0.838	0.892	7.245	1.854	1.854	0.000	0.000	0.000	0.000
12	C	12	GLU	-1	-0.796	-0.862	13.970	-0.457	-0.457	0.000	0.000	0.000	0.000
13	C	13	LEU	0	-0.008	0.003	16.470	0.060	0.060	0.000	0.000	0.000	0.000
14	C	14	HIS	0	-0.040	-0.014	16.930	0.027	0.027	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.898	0.944	14.506	0.587	0.587	0.000	0.000	0.000	0.000
16	C	16	ALA	0	0.012	0.036	19.803	0.033	0.033	0.000	0.000	0.000	0.000
17	C	17	PRO	0	0.038	0.030	22.629	-0.001	-0.001	0.000	0.000	0.000	0.000
18	C	18	GLU	-1	-0.872	-0.942	25.513	-0.183	-0.183	0.000	0.000	0.000	0.000
19	C	19	GLY	0	0.003	0.008	26.961	0.010	0.010	0.000	0.000	0.000	0.000
20	C	20	GLN	0	-0.088	-0.053	26.195	-0.010	-0.010	0.000	0.000	0.000	0.000
21	C	21	LEU	0	0.018	0.015	24.381	-0.025	-0.025	0.000	0.000	0.000	0.000
22	C	22	PRO	0	0.019	0.020	20.804	0.020	0.020	0.000	0.000	0.000	0.000
23	C	23	ALA	0	0.038	0.014	22.691	0.004	0.004	0.000	0.000	0.000	0.000
24	C	24	PHE	0	-0.025	-0.008	21.341	-0.041	-0.041	0.000	0.000	0.000	0.000
25	C	25	ASN	0	-0.001	-0.002	15.094	0.019	0.019	0.000	0.000	0.000	0.000
26	C	26	GLU	-1	-0.928	-0.976	17.679	-0.312	-0.312	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.786	-0.882	16.321	-0.464	-0.464	0.000	0.000	0.000	0.000
28	C	28	GLY	0	0.045	0.023	13.289	-0.048	-0.048	0.000	0.000	0.000	0.000
29	C	29	LEU	0	0.001	-0.012	13.408	-0.095	-0.095	0.000	0.000	0.000	0.000
30	C	30	ARG	1	0.771	0.867	15.243	0.363	0.363	0.000	0.000	0.000	0.000
31	C	31	GLN	0	0.001	-0.006	10.894	-0.122	-0.122	0.000	0.000	0.000	0.000
32	C	32	VAL	0	-0.001	0.008	10.478	-0.032	-0.032	0.000	0.000	0.000	0.000
33	C	33	LEU	0	-0.010	-0.006	12.019	0.112	0.112	0.000	0.000	0.000	0.000
34	C	34	GLU	-1	-0.864	-0.919	13.280	-0.209	-0.209	0.000	0.000	0.000	0.000
35	C	35	GLU	-1	-0.801	-0.880	6.855	-1.568	-1.568	0.000	0.000	0.000	0.000
36	C	36	MET	0	-0.064	-0.040	10.404	0.229	0.229	0.000	0.000	0.000	0.000
37	C	37	LYS	1	0.858	0.914	12.348	0.093	0.093	0.000	0.000	0.000	0.000
38	C	38	ALA	0	0.042	0.021	10.580	0.078	0.078	0.000	0.000	0.000	0.000
39	C	39	LEU	0	-0.056	-0.023	6.938	0.134	0.134	0.000	0.000	0.000	0.000
40	C	40	TYR	0	-0.048	-0.040	10.939	0.082	0.082	0.000	0.000	0.000	0.000
41	C	41	GLU	-1	-0.790	-0.884	14.506	0.124	0.124	0.000	0.000	0.000	0.000
42	C	42	GLN	0	-0.013	-0.003	9.052	0.170	0.170	0.000	0.000	0.000	0.000
43	C	43	ASN	0	0.020	-0.001	13.043	0.071	0.071	0.000	0.000	0.000	0.000
44	C	44	GLN	0	-0.022	0.005	14.510	-0.040	-0.040	0.000	0.000	0.000	0.000
45	C	45	SER	0	-0.002	0.003	17.046	-0.051	-0.051	0.000	0.000	0.000	0.000
46	C	46	ASP	-1	-0.759	-0.866	13.446	0.779	0.779	0.000	0.000	0.000	0.000
47	C	47	VAL	0	-0.030	-0.027	17.038	-0.033	-0.033	0.000	0.000	0.000	0.000
48	C	48	ASN	0	0.044	0.025	19.174	-0.040	-0.040	0.000	0.000	0.000	0.000
49	C	49	GLU	-1	-0.815	-0.901	19.319	0.366	0.366	0.000	0.000	0.000	0.000
50	C	50	ALA	0	-0.056	-0.019	19.441	-0.019	-0.019	0.000	0.000	0.000	0.000
51	C	51	LYS	1	0.754	0.873	21.537	-0.272	-0.272	0.000	0.000	0.000	0.000
52	C	52	SER	0	-0.032	-0.036	25.079	-0.023	-0.023	0.000	0.000	0.000	0.000
53	C	53	GLY	0	0.017	0.022	25.229	-0.004	-0.004	0.000	0.000	0.000	0.000
54	C	54	GLY	0	0.017	0.024	21.998	0.008	0.008	0.000	0.000	0.000	0.000
55	C	55	ARG	1	0.852	0.905	21.369	-0.318	-0.318	0.000	0.000	0.000	0.000
56	C	56	SER	0	0.051	0.012	20.551	0.023	0.023	0.000	0.000	0.000	0.000
57	C	57	ASP	-1	-0.835	-0.909	18.396	0.389	0.389	0.000	0.000	0.000	0.000
58	C	58	LEU	0	0.063	0.042	15.643	0.076	0.076	0.000	0.000	0.000	0.000
59	C	59	ILE	0	-0.029	-0.010	14.899	0.073	0.073	0.000	0.000	0.000	0.000
60	C	60	PRO	0	-0.031	-0.023	13.251	0.010	0.010	0.000	0.000	0.000	0.000
61	C	61	THR	0	0.058	0.034	10.109	0.143	0.143	0.000	0.000	0.000	0.000
62	C	62	ILE	0	0.024	0.029	10.671	0.136	0.136	0.000	0.000	0.000	0.000
63	C	63	LYS	1	0.925	0.958	12.423	-0.370	-0.370	0.000	0.000	0.000	0.000
64	C	64	PHE	0	0.027	0.025	2.926	-1.945	-1.438	1.430	-0.435	-1.501	0.001
65	C	65	ARG	1	0.831	0.893	7.493	-1.008	-1.008	0.000	0.000	0.000	0.000
66	C	66	HIS	0	0.021	0.011	9.291	-0.203	-0.203	0.000	0.000	0.000	0.000
67	C	67	CYS	0	-0.066	-0.048	8.073	-0.183	-0.183	0.000	0.000	0.000	0.000
68	C	68	SER	0	0.020	0.002	5.423	-0.161	-0.161	0.000	0.000	0.000	0.000
69	C	69	LEU	0	-0.008	0.002	6.891	-0.358	-0.358	0.000	0.000	0.000	0.000
70	C	70	LEU	0	-0.049	-0.021	10.489	-0.154	-0.154	0.000	0.000	0.000	0.000
71	C	71	ARG	1	0.861	0.910	6.325	1.437	1.437	0.000	0.000	0.000	0.000
72	C	72	ASN	0	0.087	0.019	7.660	-0.461	-0.461	0.000	0.000	0.000	0.000
73	C	73	ARG	1	1.002	1.014	10.126	0.201	0.201	0.000	0.000	0.000	0.000
74	C	74	ARG	1	0.918	0.958	12.451	0.492	0.492	0.000	0.000	0.000	0.000
75	C	75	CYS	0	-0.068	-0.033	10.518	-0.031	-0.031	0.000	0.000	0.000	0.000
76	C	76	THR	0	0.058	0.017	13.175	0.064	0.064	0.000	0.000	0.000	0.000
77	C	77	VAL	0	-0.011	-0.004	15.499	0.048	0.048	0.000	0.000	0.000	0.000
78	C	78	ALA	0	-0.032	-0.021	16.098	0.033	0.033	0.000	0.000	0.000	0.000
79	C	79	TYR	0	-0.022	-0.036	16.337	0.039	0.039	0.000	0.000	0.000	0.000
80	C	80	LEU	0	0.027	0.007	18.280	0.039	0.039	0.000	0.000	0.000	0.000
81	C	81	TYR	0	-0.018	-0.009	21.064	0.037	0.037	0.000	0.000	0.000	0.000
82	C	82	ASP	-1	-0.792	-0.893	21.220	-0.336	-0.336	0.000	0.000	0.000	0.000
83	C	83	ARG	1	0.795	0.876	20.778	0.368	0.368	0.000	0.000	0.000	0.000
84	C	84	LEU	0	0.003	0.004	24.266	0.027	0.027	0.000	0.000	0.000	0.000
85	C	85	LEU	0	-0.059	-0.019	25.030	0.024	0.024	0.000	0.000	0.000	0.000
86	C	86	ARG	1	0.769	0.855	22.037	0.361	0.361	0.000	0.000	0.000	0.000
87	C	87	ILE	0	0.001	-0.006	27.174	0.021	0.021	0.000	0.000	0.000	0.000
88	C	88	ARG	1	0.870	0.933	30.300	0.163	0.163	0.000	0.000	0.000	0.000
89	C	89	ALA	0	-0.022	0.003	31.624	0.014	0.014	0.000	0.000	0.000	0.000
90	C	90	LEU	0	0.083	0.045	30.670	0.014	0.014	0.000	0.000	0.000	0.000
91	C	91	ARG	1	0.830	0.900	34.385	0.116	0.116	0.000	0.000	0.000	0.000
92	C	92	TRP	0	-0.076	-0.059	36.961	0.010	0.010	0.000	0.000	0.000	0.000
93	C	93	GLU	-1	-0.902	-0.945	33.825	-0.166	-0.166	0.000	0.000	0.000	0.000
94	C	94	TYR	0	-0.034	-0.022	33.834	0.006	0.006	0.000	0.000	0.000	0.000
95	C	95	GLY	0	0.046	0.043	39.155	0.007	0.007	0.000	0.000	0.000	0.000
96	C	96	SER	0	0.010	-0.011	39.496	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	97	ILE	0	-0.011	-0.013	39.839	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	98	LEU	0	0.060	0.047	33.341	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	99	PRO	0	0.058	0.022	35.513	0.004	0.004	0.000	0.000	0.000	0.000
100	C	100	ASN	0	0.029	0.013	34.879	-0.006	-0.006	0.000	0.000	0.000	0.000
101	C	101	ALA	0	0.010	0.008	31.944	-0.005	-0.005	0.000	0.000	0.000	0.000
102	C	102	LEU	0	0.037	0.041	29.907	-0.011	-0.011	0.000	0.000	0.000	0.000
103	C	103	ARG	1	0.876	0.906	30.094	0.121	0.121	0.000	0.000	0.000	0.000
104	C	104	PHE	0	-0.030	-0.027	30.431	0.000	0.000	0.000	0.000	0.000	0.000
105	C	105	HIS	0	-0.037	-0.018	26.181	-0.006	-0.006	0.000	0.000	0.000	0.000
106	C	106	MET	0	-0.045	-0.012	25.696	-0.018	-0.018	0.000	0.000	0.000	0.000
107	C	107	ALA	0	0.044	0.034	25.149	0.008	0.008	0.000	0.000	0.000	0.000
108	C	108	ALA	0	0.027	0.007	27.154	0.013	0.013	0.000	0.000	0.000	0.000
109	C	109	GLU	-1	-0.830	-0.930	26.605	-0.192	-0.192	0.000	0.000	0.000	0.000
110	C	110	GLU	-1	-0.758	-0.850	24.733	-0.279	-0.279	0.000	0.000	0.000	0.000
111	C	111	MET	0	-0.030	-0.009	29.103	0.010	0.010	0.000	0.000	0.000	0.000
112	C	112	GLU	-1	-0.867	-0.935	32.471	-0.109	-0.109	0.000	0.000	0.000	0.000
113	C	113	TRP	0	0.013	0.019	30.401	0.008	0.008	0.000	0.000	0.000	0.000
114	C	114	PHE	0	-0.004	-0.005	32.629	0.009	0.009	0.000	0.000	0.000	0.000
115	C	115	ASN	0	0.006	-0.006	34.352	0.010	0.010	0.000	0.000	0.000	0.000
116	C	116	ASN	0	-0.008	-0.020	35.279	0.016	0.016	0.000	0.000	0.000	0.000
117	C	117	TYR	0	0.012	0.034	34.665	0.006	0.006	0.000	0.000	0.000	0.000
118	C	118	LYS	1	0.868	0.930	36.763	0.118	0.118	0.000	0.000	0.000	0.000
119	C	119	ARG	1	0.894	0.947	39.007	0.100	0.100	0.000	0.000	0.000	0.000
120	C	120	SER	0	-0.018	-0.016	38.887	0.007	0.007	0.000	0.000	0.000	0.000
121	C	121	LEU	0	-0.009	0.000	39.711	0.004	0.004	0.000	0.000	0.000	0.000
122	C	122	ALA	0	-0.004	-0.003	41.834	0.004	0.004	0.000	0.000	0.000	0.000
123	C	123	THR	0	-0.034	-0.027	44.560	0.005	0.005	0.000	0.000	0.000	0.000
124	C	124	TYR	0	-0.014	-0.008	43.499	0.002	0.002	0.000	0.000	0.000	0.000
125	C	125	MET	0	-0.020	-0.003	44.805	0.002	0.002	0.000	0.000	0.000	0.000
126	C	126	ARG	1	0.803	0.912	47.313	0.062	0.062	0.000	0.000	0.000	0.000
127	C	127	SER	0	-0.049	-0.041	48.468	0.003	0.003	0.000	0.000	0.000	0.000
128	C	128	LEU	0	-0.044	-0.010	47.103	0.002	0.002	0.000	0.000	0.000	0.000
129	C	129	GLY	0	-0.018	-0.003	51.309	0.002	0.002	0.000	0.000	0.000	0.000
130	C	130	GLY	0	-0.024	-0.003	54.738	0.001	0.001	0.000	0.000	0.000	0.000
131	C	131	ASP	-1	-0.920	-0.962	55.202	-0.048	-0.048	0.000	0.000	0.000	0.000
132	C	132	GLU	-1	-0.880	-0.957	53.631	-0.060	-0.060	0.000	0.000	0.000	0.000
133	C	133	GLY	0	-0.016	0.008	53.227	0.001	0.001	0.000	0.000	0.000	0.000
134	C	134	LEU	0	-0.003	-0.002	49.822	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	135	ASP	-1	-0.750	-0.856	46.666	-0.088	-0.088	0.000	0.000	0.000	0.000
136	C	136	ILE	0	-0.006	-0.009	43.513	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	137	THR	0	-0.067	-0.055	42.707	-0.007	-0.007	0.000	0.000	0.000	0.000
138	C	138	GLN	0	-0.038	-0.020	44.902	-0.005	-0.005	0.000	0.000	0.000	0.000
139	C	139	ASP	-1	-0.908	-0.956	47.566	-0.072	-0.072	0.000	0.000	0.000	0.000
140	C	140	MET	0	-0.030	-0.005	40.527	0.000	0.000	0.000	0.000	0.000	0.000
141	C	141	LYS	1	0.905	0.947	43.365	0.094	0.094	0.000	0.000	0.000	0.000
142	C	142	PRO	0	0.010	0.006	47.411	0.003	0.003	0.000	0.000	0.000	0.000
143	C	143	PRO	0	0.056	0.044	50.656	0.000	0.000	0.000	0.000	0.000	0.000
144	C	144	LYS	1	0.919	0.949	51.468	0.069	0.069	0.000	0.000	0.000	0.000
145	C	145	SER	0	0.011	0.019	55.659	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:MET)