FMO DATABASE

FMODB ID: 2NQKR

Calculation Name: 3EW1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EW1

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KKW2

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	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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1056292.565019
FMO2-HF: Nuclear repulsion	1005657.627804
FMO2-HF: Total energy	-50634.937214
FMO2-MP2: Total energy	-50782.629185

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:1:PHE)

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

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.
-18.176	-8.991	21.754	-6.868	-24.068	0.009

Interaction energy analysis for fragmet #1(A:1:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.014

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	3	ALA	0	0.005	-0.007	2.818	-3.410	0.661	2.527	-2.427	-4.171	0.011
4	A	4	SER	0	-0.060	-0.050	3.784	-0.678	-1.225	0.038	1.177	-0.668	0.002
5	A	5	ASN	0	-0.083	-0.060	4.611	-0.317	-0.163	-0.001	-0.008	-0.145	0.000
6	A	6	PHE	0	0.012	0.014	2.138	-2.269	-1.980	4.941	-1.378	-3.851	0.011
7	A	7	LYS	1	0.861	0.948	3.220	0.188	0.117	0.045	0.293	-0.267	-0.001
8	A	8	ASP	-1	-0.780	-0.837	5.947	0.296	0.296	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.043	-0.001	5.703	0.327	0.327	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.093	-0.109	7.354	0.123	0.123	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.059	-0.037	2.749	-1.177	-0.378	0.251	-0.259	-0.791	0.001
12	A	12	ILE	0	-0.040	-0.014	2.744	-4.177	-1.761	5.506	-1.796	-6.126	0.002
13	A	13	ALA	0	-0.002	0.016	4.274	-0.926	-0.755	0.002	-0.047	-0.126	0.000
14	A	14	SER	0	-0.089	-0.060	6.368	-0.151	-0.151	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.024	0.006	5.428	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.003	0.001	6.993	0.173	0.173	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.022	0.025	3.790	-0.717	-0.397	0.004	-0.074	-0.249	0.000
18	A	18	SER	0	0.016	0.007	5.504	0.439	0.439	0.000	0.000	0.000	0.000
19	A	19	TRP	0	-0.007	0.000	3.481	-1.145	-0.565	0.012	-0.136	-0.457	-0.001
20	A	20	GLN	0	-0.001	-0.016	8.080	0.108	0.108	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.026	0.038	11.324	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.014	-0.016	13.739	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.030	-0.020	16.711	0.024	0.024	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.015	0.026	16.885	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.015	0.015	16.406	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.001	0.015	12.572	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.065	-0.011	9.470	0.084	0.084	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.022	-0.003	9.620	-0.118	-0.118	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.007	-0.009	7.604	0.117	0.117	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.010	0.002	8.838	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.069	0.039	8.813	0.052	0.052	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.760	-0.870	9.862	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.021	-0.013	12.313	0.035	0.035	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.074	-0.029	13.214	0.021	0.021	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.023	0.017	14.388	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.055	-0.032	15.342	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.016	0.019	11.817	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.007	0.000	13.656	0.018	0.018	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.078	0.009	13.046	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.053	-0.017	13.836	0.052	0.052	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.061	0.016	14.161	-0.057	-0.057	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.048	-0.014	15.931	0.028	0.028	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.012	-0.010	17.403	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.834	0.900	16.100	0.311	0.311	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.063	0.050	21.158	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.004	0.001	22.375	0.018	0.018	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.014	0.004	25.768	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.033	-0.003	24.825	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.065	0.034	27.352	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.040	-0.025	24.957	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.032	-0.028	23.124	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.057	-0.040	21.590	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.029	0.022	22.323	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.017	-0.001	18.749	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.001	0.010	19.304	0.021	0.021	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.018	-0.004	18.604	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.028	0.007	13.001	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.007	-0.007	16.791	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.046	0.001	16.060	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.820	0.918	16.199	0.020	0.020	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.009	0.008	10.708	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.054	-0.031	13.811	0.017	0.017	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.084	0.047	11.973	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.025	0.001	8.919	0.044	0.044	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.023	-0.001	10.631	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.007	-0.003	10.297	0.020	0.020	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.018	0.011	13.343	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.012	-0.014	12.873	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.013	0.000	16.675	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.001	0.004	17.994	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.020	20.677	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.011	-0.023	19.922	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.033	-0.002	25.512	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.035	0.023	23.466	0.013	0.013	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.103	-0.050	26.086	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.049	-0.009	27.021	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.849	-0.939	27.818	-0.116	-0.116	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.008	-0.008	28.030	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.049	-0.010	29.916	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.011	0.003	27.326	0.004	0.004	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.055	-0.034	25.039	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.039	0.044	20.388	0.006	0.006	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.008	0.011	20.378	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	85	TRP	0	-0.021	-0.027	16.128	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.031	-0.032	16.609	0.011	0.011	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.001	-0.011	14.367	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	88	TYR	0	-0.020	-0.001	11.550	0.027	0.027	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.012	0.006	6.046	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.059	-0.041	7.506	0.105	0.105	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.003	-0.001	5.571	-0.118	-0.118	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.075	-0.049	7.712	0.063	0.063	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.034	0.017	9.971	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.056	-0.040	9.310	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.043	0.033	5.843	0.143	0.143	0.000	0.000	0.000	0.000
95	A	96	THR	0	-0.045	0.001	1.920	-0.057	-1.296	3.743	-0.688	-1.815	0.000
96	A	97	GLU	-1	-0.785	-0.882	4.820	-0.467	-0.417	-0.001	-0.003	-0.045	0.000
97	A	98	ILE	0	-0.022	-0.016	6.881	0.086	0.086	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.004	0.014	9.103	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.050	-0.044	12.669	0.027	0.027	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.032	0.012	15.369	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.025	-0.010	18.697	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.018	0.007	20.774	0.009	0.009	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.005	-0.007	23.782	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.009	0.003	25.817	0.007	0.007	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.013	-0.017	28.868	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.869	-0.940	31.275	-0.054	-0.054	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.013	0.012	34.964	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.032	-0.027	36.167	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.055	-0.039	39.613	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.036	0.030	39.179	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.022	0.000	35.251	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.015	0.006	33.694	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.041	-0.045	27.951	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.949	-0.949	27.403	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	116	GLN	0	-0.036	-0.031	25.181	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.054	0.021	23.137	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.055	-0.024	18.705	0.009	0.009	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.811	-0.872	15.516	-0.209	-0.209	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.026	-0.015	11.708	0.012	0.012	0.000	0.000	0.000	0.000
120	A	121	PHE	0	-0.026	-0.018	9.561	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	122	GLN	0	0.028	-0.002	8.347	-0.061	-0.061	0.000	0.000	0.000	0.000
122	A	123	TYR	0	0.028	0.015	2.630	-4.591	-2.444	4.688	-1.519	-5.316	-0.016
123	A	124	VAL	0	-0.022	-0.018	5.214	0.347	0.392	-0.001	-0.003	-0.041	0.000
124	A	125	PRO	0	-0.009	-0.009	5.682	-0.299	-0.299	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.003	0.011	6.675	0.285	0.285	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.035	-0.014	8.656	0.100	0.100	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.900	-0.954	9.540	-0.628	-0.628	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.039	-0.028	13.624	0.059	0.059	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.966	0.971	16.767	0.100	0.100	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.005	0.003	19.017	0.010	0.010	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.027	0.016	20.861	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.017	0.004	22.312	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.986	0.997	22.484	0.184	0.184	0.000	0.000	0.000	0.000

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