FMO DATABASE

FMODB ID: KG213

Calculation Name: 3ERW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ERW

Chain ID: A

ChEMBL ID:

UniProt ID: O31687

Base Structure: X-ray

Registration Date: 2023-09-22

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1264261.540779
FMO2-HF: Nuclear repulsion	1210717.340236
FMO2-HF: Total energy	-53544.200543
FMO2-MP2: Total energy	-53700.37515

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:31:PRO)

Summations of interaction energy for fragment #1(A:31:PRO)

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.
-12.135	-2.523	6.755	-5.832	-10.533	-0.039

Interaction energy analysis for fragmet #1(A:31:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.018

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	33	VAL	0	-0.045	-0.031	3.113	-0.402	1.446	0.046	-0.836	-1.057	0.001
4	A	34	PRO	0	-0.016	-0.007	2.883	-1.974	-0.824	0.322	-0.565	-0.906	-0.006
5	A	35	ALA	0	-0.016	0.002	4.400	0.659	0.752	-0.001	-0.006	-0.086	0.000
6	A	36	VAL	0	-0.019	-0.006	5.722	-0.113	-0.113	0.000	0.000	0.000	0.000
7	A	37	PHE	0	-0.041	-0.015	4.813	0.200	0.200	0.000	0.000	0.000	0.000
8	A	38	LEU	0	-0.006	-0.013	9.905	0.071	0.071	0.000	0.000	0.000	0.000
9	A	39	MET	0	-0.032	-0.019	12.006	0.004	0.004	0.000	0.000	0.000	0.000
10	A	40	LYS	1	0.815	0.901	15.344	0.077	0.077	0.000	0.000	0.000	0.000
11	A	41	THR	0	-0.072	-0.024	18.173	0.008	0.008	0.000	0.000	0.000	0.000
12	A	42	ILE	0	-0.017	-0.004	19.121	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	43	GLU	-1	-0.815	-0.929	21.268	0.066	0.066	0.000	0.000	0.000	0.000
14	A	44	GLY	0	-0.021	-0.009	22.972	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	45	GLU	-1	-0.782	-0.876	19.023	0.011	0.011	0.000	0.000	0.000	0.000
16	A	46	ASP	-1	-0.871	-0.924	19.159	-0.095	-0.095	0.000	0.000	0.000	0.000
17	A	47	ILE	0	-0.029	-0.010	14.280	0.008	0.008	0.000	0.000	0.000	0.000
18	A	48	SER	0	-0.042	-0.054	12.145	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	49	ILE	0	-0.027	0.007	6.805	0.097	0.097	0.000	0.000	0.000	0.000
20	A	50	PRO	0	0.076	0.025	6.172	-0.159	-0.159	0.000	0.000	0.000	0.000
21	A	51	ASN	0	0.003	0.014	8.631	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	52	LYS	1	0.964	0.968	12.409	0.176	0.176	0.000	0.000	0.000	0.000
23	A	53	GLY	0	-0.035	-0.001	13.963	0.026	0.026	0.000	0.000	0.000	0.000
24	A	54	GLN	0	-0.002	-0.014	13.834	0.017	0.017	0.000	0.000	0.000	0.000
25	A	55	LYS	1	0.853	0.917	11.780	-0.261	-0.261	0.000	0.000	0.000	0.000
26	A	56	THR	0	-0.020	-0.007	9.242	-0.068	-0.068	0.000	0.000	0.000	0.000
27	A	57	ILE	0	0.003	0.024	9.904	0.139	0.139	0.000	0.000	0.000	0.000
28	A	58	LEU	0	0.014	0.021	5.969	-0.086	-0.086	0.000	0.000	0.000	0.000
29	A	59	HIS	1	0.817	0.885	9.937	-0.375	-0.375	0.000	0.000	0.000	0.000
30	A	60	PHE	0	0.079	0.029	7.486	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	61	TRP	0	-0.017	-0.022	12.900	0.003	0.003	0.000	0.000	0.000	0.000
32	A	62	THR	0	0.029	0.013	16.632	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	63	SER	0	-0.068	-0.078	19.779	0.008	0.008	0.000	0.000	0.000	0.000
34	A	64	TRP	0	-0.040	-0.026	20.282	0.006	0.006	0.000	0.000	0.000	0.000
35	A	65	CYS	0	0.069	0.067	19.037	0.025	0.025	0.000	0.000	0.000	0.000
36	A	66	PRO	0	0.019	0.009	22.409	0.005	0.005	0.000	0.000	0.000	0.000
37	A	67	PRO	0	-0.033	-0.038	21.085	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	69	LYS	1	0.931	0.988	20.960	-0.161	-0.161	0.000	0.000	0.000	0.000
39	A	70	LYS	1	0.927	0.965	24.351	-0.238	-0.238	0.000	0.000	0.000	0.000
40	A	71	GLU	-1	-0.812	-0.903	17.986	0.427	0.427	0.000	0.000	0.000	0.000
41	A	72	LEU	0	0.059	0.023	19.282	0.003	0.003	0.000	0.000	0.000	0.000
42	A	73	PRO	0	0.017	0.002	22.016	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	74	GLN	0	-0.020	0.016	22.116	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	75	PHE	0	0.045	0.005	15.268	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	76	GLN	0	-0.051	-0.031	20.697	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	77	SER	0	-0.004	-0.008	23.602	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	78	PHE	0	-0.016	-0.012	17.898	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	79	TYR	0	-0.003	-0.010	20.455	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	80	ASP	-1	-0.835	-0.913	22.423	0.102	0.102	0.000	0.000	0.000	0.000
50	A	81	ALA	0	-0.080	-0.033	25.399	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	82	HIS	0	-0.082	-0.046	21.721	0.008	0.008	0.000	0.000	0.000	0.000
52	A	83	PRO	0	-0.006	-0.003	21.983	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	84	SER	0	0.004	0.000	20.225	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	85	ASP	-1	-0.822	-0.890	20.716	0.065	0.065	0.000	0.000	0.000	0.000
55	A	86	SER	0	-0.088	-0.035	18.563	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	87	VAL	0	-0.024	-0.025	14.330	0.000	0.000	0.000	0.000	0.000	0.000
57	A	88	LYS	1	0.853	0.944	14.579	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	89	LEU	0	-0.027	-0.006	14.022	0.050	0.050	0.000	0.000	0.000	0.000
59	A	90	VAL	0	-0.012	-0.011	11.167	-0.049	-0.049	0.000	0.000	0.000	0.000
60	A	91	THR	0	-0.042	-0.018	12.545	0.110	0.110	0.000	0.000	0.000	0.000
61	A	92	VAL	0	0.003	0.008	10.344	-0.069	-0.069	0.000	0.000	0.000	0.000
62	A	93	ASN	0	-0.024	-0.031	13.661	0.042	0.042	0.000	0.000	0.000	0.000
63	A	94	LEU	0	0.037	0.009	12.100	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	95	VAL	0	0.060	0.023	15.978	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	96	ASN	0	-0.097	-0.043	16.417	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	97	SER	0	-0.037	-0.018	17.438	0.016	0.016	0.000	0.000	0.000	0.000
67	A	98	GLU	-1	-0.707	-0.796	19.584	0.185	0.185	0.000	0.000	0.000	0.000
68	A	99	GLN	0	-0.041	-0.016	22.587	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	100	ASN	0	0.023	-0.008	24.652	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	101	GLN	0	0.006	-0.013	22.810	0.003	0.003	0.000	0.000	0.000	0.000
71	A	102	GLN	0	-0.032	-0.004	24.382	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	103	VAL	0	0.005	-0.002	26.924	0.004	0.004	0.000	0.000	0.000	0.000
73	A	104	VAL	0	-0.028	0.002	21.179	0.011	0.011	0.000	0.000	0.000	0.000
74	A	105	GLU	-1	-0.742	-0.884	23.921	0.049	0.049	0.000	0.000	0.000	0.000
75	A	106	ASP	-1	-0.891	-0.936	26.363	0.054	0.054	0.000	0.000	0.000	0.000
76	A	107	PHE	0	-0.046	-0.019	23.467	0.005	0.005	0.000	0.000	0.000	0.000
77	A	108	ILE	0	0.035	0.014	21.691	0.008	0.008	0.000	0.000	0.000	0.000
78	A	109	LYS	1	0.968	0.988	25.713	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	110	ALA	0	-0.052	-0.028	29.263	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	111	ASN	0	-0.128	-0.089	26.898	0.006	0.006	0.000	0.000	0.000	0.000
81	A	112	LYS	1	0.930	0.966	28.095	-0.077	-0.077	0.000	0.000	0.000	0.000
82	A	113	LEU	0	-0.028	0.008	21.854	0.003	0.003	0.000	0.000	0.000	0.000
83	A	114	THR	0	-0.019	-0.015	24.292	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	115	PHE	0	0.002	0.009	18.485	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	116	PRO	0	0.026	0.003	16.882	0.004	0.004	0.000	0.000	0.000	0.000
86	A	117	ILE	0	-0.047	-0.015	16.848	0.040	0.040	0.000	0.000	0.000	0.000
87	A	118	VAL	0	0.052	0.030	13.096	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	119	LEU	0	0.015	0.008	16.029	0.044	0.044	0.000	0.000	0.000	0.000
89	A	120	ASP	-1	-0.736	-0.865	11.308	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	121	SER	0	-0.012	-0.038	14.208	0.009	0.009	0.000	0.000	0.000	0.000
91	A	122	LYS	1	0.850	0.912	13.761	0.108	0.108	0.000	0.000	0.000	0.000
92	A	123	GLY	0	0.034	0.040	12.786	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	124	GLU	-1	-0.799	-0.884	8.817	-0.670	-0.670	0.000	0.000	0.000	0.000
94	A	125	LEU	0	0.011	0.010	7.011	-0.108	-0.108	0.000	0.000	0.000	0.000
95	A	126	MET	0	-0.016	-0.024	7.003	0.261	0.261	0.000	0.000	0.000	0.000
96	A	127	LYS	1	0.798	0.886	7.578	1.054	1.054	0.000	0.000	0.000	0.000
97	A	128	GLU	-1	-0.830	-0.919	2.251	-5.281	-4.058	1.644	-1.182	-1.685	-0.010
98	A	129	TYR	0	0.015	-0.007	2.440	-3.571	-0.690	3.441	-2.433	-3.888	-0.024
99	A	130	HIS	0	-0.036	-0.016	3.688	1.104	1.820	0.039	-0.147	-0.608	0.000
100	A	131	ILE	0	-0.002	0.003	6.260	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	132	ILE	0	-0.008	0.008	9.208	-0.244	-0.244	0.000	0.000	0.000	0.000
102	A	133	THR	0	-0.067	-0.043	12.059	-0.094	-0.094	0.000	0.000	0.000	0.000
103	A	134	ILE	0	0.007	0.038	12.879	0.100	0.100	0.000	0.000	0.000	0.000
104	A	135	PRO	0	0.007	-0.026	15.453	-0.058	-0.058	0.000	0.000	0.000	0.000
105	A	136	THR	0	-0.057	-0.034	9.730	0.016	0.016	0.000	0.000	0.000	0.000
106	A	137	SER	0	-0.031	-0.025	10.849	-0.121	-0.121	0.000	0.000	0.000	0.000
107	A	138	PHE	0	0.045	0.018	6.278	0.246	0.246	0.000	0.000	0.000	0.000
108	A	139	LEU	0	-0.002	0.020	8.515	-0.236	-0.236	0.000	0.000	0.000	0.000
109	A	140	LEU	0	0.016	0.008	4.544	0.052	0.177	-0.001	-0.010	-0.114	0.000
110	A	141	ASN	0	-0.009	-0.021	7.811	-0.227	-0.227	0.000	0.000	0.000	0.000
111	A	142	GLU	-1	-0.886	-0.962	8.282	-0.178	-0.178	0.000	0.000	0.000	0.000
112	A	143	LYS	1	0.779	0.874	8.163	0.174	0.174	0.000	0.000	0.000	0.000
113	A	144	GLY	0	0.010	0.003	4.274	-0.427	-0.360	-0.001	-0.008	-0.059	0.000
114	A	145	GLU	-1	-0.840	-0.886	3.370	-1.014	-0.207	0.039	-0.290	-0.556	-0.002
115	A	146	ILE	0	0.002	-0.006	2.486	-1.054	-0.350	1.228	-0.353	-1.579	0.002
116	A	147	GLU	-1	-0.803	-0.879	5.136	0.294	0.292	-0.001	-0.002	0.005	0.000
117	A	148	LYS	1	0.778	0.895	8.810	-0.545	-0.545	0.000	0.000	0.000	0.000
118	A	149	THR	0	0.044	0.012	7.539	0.179	0.179	0.000	0.000	0.000	0.000
119	A	150	LYS	1	0.781	0.883	9.866	-0.750	-0.750	0.000	0.000	0.000	0.000
120	A	151	ILE	0	0.065	0.040	11.506	0.055	0.055	0.000	0.000	0.000	0.000
121	A	152	GLY	0	0.028	0.019	14.714	-0.089	-0.089	0.000	0.000	0.000	0.000
122	A	153	PRO	0	-0.058	-0.044	17.281	0.029	0.029	0.000	0.000	0.000	0.000
123	A	154	MET	0	0.005	0.053	15.471	0.045	0.045	0.000	0.000	0.000	0.000
124	A	155	THR	0	-0.014	-0.022	19.293	-0.032	-0.032	0.000	0.000	0.000	0.000
125	A	156	ALA	0	0.067	0.015	20.857	0.021	0.021	0.000	0.000	0.000	0.000
126	A	157	GLU	-1	-0.823	-0.900	22.195	0.194	0.194	0.000	0.000	0.000	0.000
127	A	158	GLN	0	-0.025	-0.016	18.752	0.024	0.024	0.000	0.000	0.000	0.000
128	A	159	LEU	0	-0.014	-0.004	16.227	0.029	0.029	0.000	0.000	0.000	0.000
129	A	160	LYS	1	0.842	0.926	18.505	-0.190	-0.190	0.000	0.000	0.000	0.000
130	A	161	GLU	-1	-0.788	-0.894	17.972	0.394	0.394	0.000	0.000	0.000	0.000
131	A	162	TRP	0	-0.115	-0.071	11.463	0.061	0.061	0.000	0.000	0.000	0.000
132	A	163	THR	0	-0.022	-0.008	15.772	0.007	0.007	0.000	0.000	0.000	0.000
133	A	164	GLU	-1	-0.927	-0.955	18.439	0.174	0.174	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:PRO)