FMO DATABASE

FMODB ID: 896ZY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1250157.438535
FMO2-HF: Nuclear repulsion	1189183.558695
FMO2-HF: Total energy	-60973.87984
FMO2-MP2: Total energy	-61146.549801

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.
-10.932	-7.98	5.27	-2.038	-6.185	-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 : 0.040 / q_NPA : 0.063

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	-0.085	-0.047	2.646	-6.153	-4.297	0.915	-0.364	-2.408	0.000
4	C	4	GLU	-1	-0.909	-0.951	2.054	-6.675	-6.190	2.800	-1.147	-2.138	-0.007
5	C	5	LYS	1	0.869	0.930	4.865	2.329	2.445	-0.001	-0.010	-0.105	0.000
6	C	6	ALA	0	0.028	0.000	8.013	0.406	0.406	0.000	0.000	0.000	0.000
7	C	7	MET	0	-0.027	-0.007	7.135	0.526	0.526	0.000	0.000	0.000	0.000
8	C	8	GLU	-1	-0.846	-0.899	8.607	-1.223	-1.223	0.000	0.000	0.000	0.000
9	C	9	LEU	0	0.002	0.019	10.974	0.196	0.196	0.000	0.000	0.000	0.000
10	C	10	ILE	0	-0.026	-0.016	12.899	0.116	0.116	0.000	0.000	0.000	0.000
11	C	11	ARG	1	0.934	0.956	8.851	1.559	1.559	0.000	0.000	0.000	0.000
12	C	12	GLU	-1	-0.810	-0.874	14.508	-0.469	-0.469	0.000	0.000	0.000	0.000
13	C	13	LEU	0	0.002	0.005	16.737	0.062	0.062	0.000	0.000	0.000	0.000
14	C	14	HIS	0	-0.037	-0.008	17.253	0.032	0.032	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.896	0.944	14.339	0.653	0.653	0.000	0.000	0.000	0.000
16	C	16	ALA	0	0.012	0.034	20.241	0.035	0.035	0.000	0.000	0.000	0.000
17	C	17	PRO	0	0.047	0.027	22.977	-0.001	-0.001	0.000	0.000	0.000	0.000
18	C	18	GLU	-1	-0.894	-0.951	25.980	-0.189	-0.189	0.000	0.000	0.000	0.000
19	C	19	GLY	0	0.013	0.023	26.844	0.011	0.011	0.000	0.000	0.000	0.000
20	C	20	GLN	0	-0.100	-0.066	26.420	-0.008	-0.008	0.000	0.000	0.000	0.000
21	C	21	LEU	0	0.021	0.000	24.661	-0.023	-0.023	0.000	0.000	0.000	0.000
22	C	22	PRO	0	0.020	0.028	21.246	0.019	0.019	0.000	0.000	0.000	0.000
23	C	23	ALA	0	0.044	0.016	22.607	0.005	0.005	0.000	0.000	0.000	0.000
24	C	24	PHE	0	-0.012	0.000	21.479	-0.041	-0.041	0.000	0.000	0.000	0.000
25	C	25	ASN	0	-0.022	-0.026	15.537	0.016	0.016	0.000	0.000	0.000	0.000
26	C	26	GLU	-1	-0.913	-0.957	17.829	-0.305	-0.305	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.809	-0.890	16.543	-0.432	-0.432	0.000	0.000	0.000	0.000
28	C	28	GLY	0	0.026	0.012	13.695	-0.041	-0.041	0.000	0.000	0.000	0.000
29	C	29	LEU	0	-0.014	-0.020	13.827	-0.085	-0.085	0.000	0.000	0.000	0.000
30	C	30	ARG	1	0.802	0.882	15.490	0.358	0.358	0.000	0.000	0.000	0.000
31	C	31	GLN	0	-0.011	-0.027	11.169	-0.111	-0.111	0.000	0.000	0.000	0.000
32	C	32	VAL	0	-0.004	0.007	10.692	-0.034	-0.034	0.000	0.000	0.000	0.000
33	C	33	LEU	0	-0.019	-0.018	12.326	0.104	0.104	0.000	0.000	0.000	0.000
34	C	34	GLU	-1	-0.856	-0.913	13.379	-0.207	-0.207	0.000	0.000	0.000	0.000
35	C	35	GLU	-1	-0.803	-0.880	7.124	-1.268	-1.268	0.000	0.000	0.000	0.000
36	C	36	MET	0	-0.060	-0.030	10.705	0.209	0.209	0.000	0.000	0.000	0.000
37	C	37	LYS	1	0.889	0.936	12.793	0.074	0.074	0.000	0.000	0.000	0.000
38	C	38	ALA	0	0.044	0.019	10.819	0.073	0.073	0.000	0.000	0.000	0.000
39	C	39	LEU	0	-0.064	-0.035	7.287	0.114	0.114	0.000	0.000	0.000	0.000
40	C	40	TYR	0	-0.067	-0.050	11.059	0.080	0.080	0.000	0.000	0.000	0.000
41	C	41	GLU	-1	-0.802	-0.885	14.752	0.131	0.131	0.000	0.000	0.000	0.000
42	C	42	GLN	0	-0.005	-0.008	8.904	0.194	0.194	0.000	0.000	0.000	0.000
43	C	43	ASN	0	0.040	0.010	13.142	0.082	0.082	0.000	0.000	0.000	0.000
44	C	44	GLN	0	-0.026	-0.002	14.642	-0.034	-0.034	0.000	0.000	0.000	0.000
45	C	45	SER	0	0.021	0.013	16.799	-0.056	-0.056	0.000	0.000	0.000	0.000
46	C	46	ASP	-1	-0.779	-0.876	13.786	0.771	0.771	0.000	0.000	0.000	0.000
47	C	47	VAL	0	-0.047	-0.035	17.524	-0.033	-0.033	0.000	0.000	0.000	0.000
48	C	48	ASN	0	0.000	0.006	19.388	-0.044	-0.044	0.000	0.000	0.000	0.000
49	C	49	GLU	-1	-0.863	-0.931	19.351	0.380	0.380	0.000	0.000	0.000	0.000
50	C	50	ALA	0	-0.080	-0.038	19.558	-0.017	-0.017	0.000	0.000	0.000	0.000
51	C	51	LYS	1	0.845	0.934	21.655	-0.278	-0.278	0.000	0.000	0.000	0.000
52	C	52	SER	0	-0.044	-0.045	24.779	-0.029	-0.029	0.000	0.000	0.000	0.000
53	C	53	GLY	0	0.014	0.020	25.717	-0.004	-0.004	0.000	0.000	0.000	0.000
54	C	54	GLY	0	0.030	0.028	22.322	0.010	0.010	0.000	0.000	0.000	0.000
55	C	55	ARG	1	0.905	0.952	21.437	-0.334	-0.334	0.000	0.000	0.000	0.000
56	C	56	SER	0	0.004	0.011	20.515	0.024	0.024	0.000	0.000	0.000	0.000
57	C	57	ASP	-1	-0.865	-0.958	18.396	0.428	0.428	0.000	0.000	0.000	0.000
58	C	58	LEU	0	0.067	0.041	15.512	0.083	0.083	0.000	0.000	0.000	0.000
59	C	59	ILE	0	-0.007	-0.003	14.677	0.090	0.090	0.000	0.000	0.000	0.000
60	C	60	PRO	0	-0.010	-0.009	13.303	0.027	0.027	0.000	0.000	0.000	0.000
61	C	61	THR	0	0.066	0.028	9.874	0.176	0.176	0.000	0.000	0.000	0.000
62	C	62	ILE	0	0.017	0.018	10.544	0.171	0.171	0.000	0.000	0.000	0.000
63	C	63	LYS	1	0.915	0.956	12.550	-0.438	-0.438	0.000	0.000	0.000	0.000
64	C	64	PHE	0	0.018	0.025	2.893	-1.992	-1.497	1.556	-0.517	-1.534	0.003
65	C	65	ARG	1	0.852	0.915	7.663	-0.985	-0.985	0.000	0.000	0.000	0.000
66	C	66	HIS	0	0.024	0.012	9.374	-0.211	-0.211	0.000	0.000	0.000	0.000
67	C	67	CYS	0	-0.076	-0.050	8.238	-0.200	-0.200	0.000	0.000	0.000	0.000
68	C	68	SER	0	0.027	-0.003	5.660	-0.106	-0.106	0.000	0.000	0.000	0.000
69	C	69	LEU	0	-0.004	0.012	7.196	-0.369	-0.369	0.000	0.000	0.000	0.000
70	C	70	LEU	0	-0.050	-0.030	10.740	-0.179	-0.179	0.000	0.000	0.000	0.000
71	C	71	ARG	1	0.906	0.945	6.460	1.403	1.403	0.000	0.000	0.000	0.000
72	C	72	ASN	0	0.060	0.006	8.019	-0.487	-0.487	0.000	0.000	0.000	0.000
73	C	73	ARG	1	0.979	0.992	10.412	0.134	0.134	0.000	0.000	0.000	0.000
74	C	74	ARG	1	0.917	0.961	12.462	0.472	0.472	0.000	0.000	0.000	0.000
75	C	75	CYS	0	-0.064	-0.034	10.505	-0.051	-0.051	0.000	0.000	0.000	0.000
76	C	76	THR	0	0.078	0.043	13.296	0.041	0.041	0.000	0.000	0.000	0.000
77	C	77	VAL	0	0.029	0.014	15.741	0.037	0.037	0.000	0.000	0.000	0.000
78	C	78	ALA	0	-0.037	-0.016	16.201	0.033	0.033	0.000	0.000	0.000	0.000
79	C	79	TYR	0	-0.013	-0.023	16.426	0.041	0.041	0.000	0.000	0.000	0.000
80	C	80	LEU	0	0.009	-0.010	18.350	0.036	0.036	0.000	0.000	0.000	0.000
81	C	81	TYR	0	-0.030	-0.015	21.204	0.037	0.037	0.000	0.000	0.000	0.000
82	C	82	ASP	-1	-0.795	-0.897	21.328	-0.340	-0.340	0.000	0.000	0.000	0.000
83	C	83	ARG	1	0.809	0.874	21.211	0.359	0.359	0.000	0.000	0.000	0.000
84	C	84	LEU	0	-0.002	0.008	24.539	0.026	0.026	0.000	0.000	0.000	0.000
85	C	85	LEU	0	-0.044	-0.010	25.220	0.024	0.024	0.000	0.000	0.000	0.000
86	C	86	ARG	1	0.770	0.869	22.223	0.369	0.369	0.000	0.000	0.000	0.000
87	C	87	ILE	0	0.011	-0.005	27.383	0.019	0.019	0.000	0.000	0.000	0.000
88	C	88	ARG	1	0.894	0.953	30.449	0.161	0.161	0.000	0.000	0.000	0.000
89	C	89	ALA	0	-0.038	-0.021	31.838	0.014	0.014	0.000	0.000	0.000	0.000
90	C	90	LEU	0	0.079	0.047	30.917	0.012	0.012	0.000	0.000	0.000	0.000
91	C	91	ARG	1	0.814	0.911	34.628	0.116	0.116	0.000	0.000	0.000	0.000
92	C	92	TRP	0	-0.090	-0.060	36.770	0.010	0.010	0.000	0.000	0.000	0.000
93	C	93	GLU	-1	-0.916	-0.945	34.157	-0.166	-0.166	0.000	0.000	0.000	0.000
94	C	94	TYR	0	-0.039	-0.026	34.073	0.006	0.006	0.000	0.000	0.000	0.000
95	C	95	GLY	0	0.048	0.045	39.290	0.007	0.007	0.000	0.000	0.000	0.000
96	C	96	SER	0	-0.015	-0.031	39.637	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	97	ILE	0	-0.007	-0.001	40.433	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	98	LEU	0	0.042	0.036	33.877	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	99	PRO	0	0.077	0.032	35.869	0.005	0.005	0.000	0.000	0.000	0.000
100	C	100	ASN	0	0.026	0.001	35.460	-0.005	-0.005	0.000	0.000	0.000	0.000
101	C	101	ALA	0	0.010	0.008	32.360	-0.005	-0.005	0.000	0.000	0.000	0.000
102	C	102	LEU	0	0.039	0.032	30.263	-0.011	-0.011	0.000	0.000	0.000	0.000
103	C	103	ARG	1	0.888	0.914	30.419	0.122	0.122	0.000	0.000	0.000	0.000
104	C	104	PHE	0	-0.038	-0.026	30.902	0.002	0.002	0.000	0.000	0.000	0.000
105	C	105	HIS	0	-0.039	-0.009	26.454	-0.004	-0.004	0.000	0.000	0.000	0.000
106	C	106	MET	0	-0.052	-0.013	26.032	-0.018	-0.018	0.000	0.000	0.000	0.000
107	C	107	ALA	0	0.042	0.036	25.363	0.008	0.008	0.000	0.000	0.000	0.000
108	C	108	ALA	0	0.035	0.005	27.452	0.011	0.011	0.000	0.000	0.000	0.000
109	C	109	GLU	-1	-0.836	-0.937	27.256	-0.184	-0.184	0.000	0.000	0.000	0.000
110	C	110	GLU	-1	-0.748	-0.846	25.080	-0.273	-0.273	0.000	0.000	0.000	0.000
111	C	111	MET	0	-0.043	-0.017	29.353	0.010	0.010	0.000	0.000	0.000	0.000
112	C	112	GLU	-1	-0.873	-0.936	32.578	-0.107	-0.107	0.000	0.000	0.000	0.000
113	C	113	TRP	0	0.009	0.012	30.580	0.008	0.008	0.000	0.000	0.000	0.000
114	C	114	PHE	0	-0.008	-0.011	32.697	0.010	0.010	0.000	0.000	0.000	0.000
115	C	115	ASN	0	0.009	-0.008	34.484	0.010	0.010	0.000	0.000	0.000	0.000
116	C	116	ASN	0	0.015	0.004	35.068	0.016	0.016	0.000	0.000	0.000	0.000
117	C	117	TYR	0	0.019	0.032	35.006	0.006	0.006	0.000	0.000	0.000	0.000
118	C	118	LYS	1	0.861	0.922	37.106	0.116	0.116	0.000	0.000	0.000	0.000
119	C	119	ARG	1	0.897	0.956	39.620	0.095	0.095	0.000	0.000	0.000	0.000
120	C	120	SER	0	-0.010	-0.018	39.294	0.007	0.007	0.000	0.000	0.000	0.000
121	C	121	LEU	0	-0.022	-0.002	40.178	0.004	0.004	0.000	0.000	0.000	0.000
122	C	122	ALA	0	-0.007	-0.002	42.211	0.004	0.004	0.000	0.000	0.000	0.000
123	C	123	THR	0	-0.021	-0.020	44.841	0.005	0.005	0.000	0.000	0.000	0.000
124	C	124	TYR	0	-0.014	-0.002	43.719	0.002	0.002	0.000	0.000	0.000	0.000
125	C	125	MET	0	-0.028	-0.022	45.073	0.002	0.002	0.000	0.000	0.000	0.000
126	C	126	ARG	1	0.822	0.929	47.603	0.060	0.060	0.000	0.000	0.000	0.000
127	C	127	SER	0	-0.074	-0.040	48.621	0.003	0.003	0.000	0.000	0.000	0.000
128	C	128	LEU	0	-0.042	-0.005	47.413	0.002	0.002	0.000	0.000	0.000	0.000
129	C	129	GLY	0	-0.029	-0.013	51.354	0.002	0.002	0.000	0.000	0.000	0.000
130	C	130	GLY	0	-0.008	0.004	54.841	0.000	0.000	0.000	0.000	0.000	0.000
131	C	131	ASP	-1	-0.926	-0.957	55.920	-0.046	-0.046	0.000	0.000	0.000	0.000
132	C	132	GLU	-1	-0.886	-0.965	53.764	-0.059	-0.059	0.000	0.000	0.000	0.000
133	C	133	GLY	0	-0.028	0.002	53.591	0.001	0.001	0.000	0.000	0.000	0.000
134	C	134	LEU	0	0.026	-0.005	50.110	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	135	ASP	-1	-0.744	-0.851	47.175	-0.086	-0.086	0.000	0.000	0.000	0.000
136	C	136	ILE	0	-0.042	-0.030	43.946	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	137	THR	0	-0.014	-0.026	43.229	-0.007	-0.007	0.000	0.000	0.000	0.000
138	C	138	GLN	0	-0.044	-0.028	45.247	-0.006	-0.006	0.000	0.000	0.000	0.000
139	C	139	ASP	-1	-0.922	-0.955	47.819	-0.072	-0.072	0.000	0.000	0.000	0.000
140	C	140	MET	0	-0.018	-0.003	40.930	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	141	LYS	1	0.905	0.952	43.841	0.097	0.097	0.000	0.000	0.000	0.000
142	C	142	PRO	0	0.007	-0.004	47.681	0.003	0.003	0.000	0.000	0.000	0.000
143	C	143	PRO	0	0.060	0.042	50.834	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	144	LYS	1	0.908	0.940	51.752	0.071	0.071	0.000	0.000	0.000	0.000
145	C	145	SER	0	0.030	0.035	55.778	-0.001	-0.001	0.000	0.000	0.000	0.000

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