FMO DATABASE

FMODB ID: J3519

Calculation Name: 4ACV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ACV

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	124
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1093799.779273
FMO2-HF: Nuclear repulsion	1041820.106015
FMO2-HF: Total energy	-51979.673257
FMO2-MP2: Total energy	-52125.236537

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-133.629	-132.285	15.817	-9.556	-7.605	-0.09

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.932 / q_NPA : 0.957

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

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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	4	LEU	0	-0.014	0.020	1.721	-43.537	-44.534	15.754	-8.804	-5.954	-0.089
4	A	5	SER	0	0.000	0.002	4.025	-1.901	-1.624	0.000	-0.051	-0.226	0.000
5	A	6	PHE	0	0.130	0.042	5.191	6.244	6.304	-0.001	-0.001	-0.057	0.000
6	A	7	MET	0	0.005	0.011	8.417	3.013	3.013	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.927	0.964	8.193	29.498	29.498	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.030	0.015	8.652	2.397	2.397	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.020	-0.007	11.208	2.161	2.161	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.846	-0.935	13.373	-16.919	-16.919	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.026	0.012	13.353	1.274	1.274	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.005	-0.001	15.143	1.403	1.403	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.781	0.888	17.307	16.170	16.170	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.011	-0.014	17.710	0.880	0.880	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.067	-0.007	19.240	1.075	1.075	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.016	-0.013	21.076	0.810	0.810	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.032	-0.004	22.822	0.749	0.749	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.854	-0.934	22.847	-13.118	-13.118	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.808	0.893	23.890	13.019	13.019	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.015	-0.016	26.158	0.351	0.351	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.012	0.006	27.793	0.416	0.416	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.058	-0.033	26.467	0.324	0.324	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.861	-0.925	25.180	-13.189	-13.189	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.002	-0.002	21.987	0.169	0.169	0.000	0.000	0.000	0.000
25	A	26	SER	0	0.000	0.005	22.027	-0.672	-0.672	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.007	-0.001	15.376	0.105	0.105	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.003	-0.005	17.088	-1.029	-1.029	0.000	0.000	0.000	0.000
28	A	29	MET	0	0.004	0.020	19.148	0.863	0.863	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.927	0.933	21.119	12.960	12.960	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.029	-0.029	24.474	0.056	0.056	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.014	0.020	26.718	0.117	0.117	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.016	-0.008	28.268	-0.226	-0.226	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.876	-0.924	31.045	-8.908	-8.908	0.000	0.000	0.000	0.000
34	A	35	MET	0	-0.026	-0.013	33.297	0.396	0.396	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.001	-0.001	32.544	-0.335	-0.335	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.037	-0.009	27.732	-0.281	-0.281	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.041	0.012	24.911	0.141	0.141	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.081	-0.029	22.371	-0.312	-0.312	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.010	0.006	17.213	0.118	0.118	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.789	-0.871	17.931	-14.986	-14.986	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.022	-0.005	11.361	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.082	-0.032	14.761	0.969	0.969	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.842	-0.914	12.401	-21.113	-21.113	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.005	-0.022	4.883	1.897	1.897	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.884	-0.934	10.059	-25.444	-25.444	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.814	-0.890	4.838	-55.053	-55.023	-0.001	-0.005	-0.024	0.000
47	A	48	GLU	-1	-0.839	-0.911	9.447	-17.548	-17.548	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.879	-0.915	11.208	-19.717	-19.717	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.018	-0.034	12.386	-0.841	-0.841	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.130	-0.079	9.508	-0.069	-0.069	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.005	-0.006	5.951	-2.255	-2.255	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.002	0.009	5.765	-2.001	-2.001	0.000	0.000	0.000	0.000
53	A	54	TRP	0	0.037	0.012	6.548	-2.882	-2.882	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.943	0.967	7.624	20.268	20.268	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.675	-0.790	5.827	-55.727	-55.727	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.762	0.873	10.126	21.811	21.811	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.010	-0.030	6.122	-1.263	-1.263	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.787	0.875	12.162	22.386	22.386	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.041	0.008	14.891	-0.809	-0.809	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.019	-0.009	16.897	0.850	0.850	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.010	0.020	20.263	-0.479	-0.479	0.000	0.000	0.000	0.000
62	A	63	HIS	1	0.781	0.866	22.390	13.766	13.766	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.023	0.002	25.262	-0.594	-0.594	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.029	-0.038	27.156	0.052	0.052	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.018	-0.003	31.438	-0.103	-0.103	0.000	0.000	0.000	0.000
66	A	67	ASN	0	0.008	-0.005	34.990	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.864	-0.925	38.336	-8.186	-8.186	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.012	-0.017	37.168	-0.349	-0.349	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.775	-0.862	33.595	-9.452	-9.452	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.005	-0.006	33.832	-0.298	-0.298	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.021	0.015	33.687	-0.231	-0.231	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.061	0.025	31.926	-0.225	-0.225	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.042	-0.025	28.980	-0.470	-0.470	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.913	-0.960	28.782	-9.996	-9.996	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.008	0.017	29.439	-0.162	-0.162	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.014	-0.001	24.399	-0.449	-0.449	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.813	-0.891	24.969	-12.977	-12.977	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.001	-0.014	25.326	-0.365	-0.365	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.038	-0.021	24.585	-0.307	-0.307	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.002	-0.007	19.879	-0.620	-0.620	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.077	-0.056	21.263	-0.723	-0.723	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.050	0.002	23.632	0.116	0.116	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.015	0.006	19.773	-0.135	-0.135	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.006	-0.023	13.626	0.396	0.396	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.003	0.005	16.099	-0.590	-0.590	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.003	-0.004	10.949	-1.181	-1.181	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.020	-0.021	9.074	1.280	1.280	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.771	-0.872	10.164	-21.760	-21.760	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.025	-0.012	6.935	-1.911	-1.911	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.069	-0.063	3.099	-1.110	-0.031	0.022	-0.419	-0.682	-0.001
91	A	92	LYS	1	0.830	0.891	8.777	24.092	24.092	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.014	0.022	12.222	-1.146	-1.146	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.045	-0.025	13.708	1.113	1.113	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.038	-0.025	16.338	1.222	1.222	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.050	0.030	17.381	-1.267	-1.267	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.844	0.918	18.023	17.397	17.397	0.000	0.000	0.000	0.000
97	A	98	HIS	1	0.855	0.922	21.094	12.083	12.083	0.000	0.000	0.000	0.000
98	A	99	CYS	0	-0.038	-0.023	19.709	0.271	0.271	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.073	0.036	22.172	-0.203	-0.203	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.899	0.949	23.225	12.030	12.030	0.000	0.000	0.000	0.000
101	A	102	GLN	0	0.044	0.042	24.200	-0.296	-0.296	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.096	-0.068	27.798	0.208	0.208	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.071	0.041	30.024	-0.208	-0.208	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.030	-0.003	32.041	0.263	0.263	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.925	0.965	34.638	8.048	8.048	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.817	-0.884	30.444	-10.586	-10.586	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.002	-0.015	33.909	0.226	0.226	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.053	-0.036	37.206	0.178	0.178	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.006	0.018	33.325	0.156	0.156	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.034	-0.015	34.636	0.047	0.047	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.005	0.005	28.117	-0.625	-0.625	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.024	0.011	30.085	0.154	0.154	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.831	0.901	21.627	13.972	13.972	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.010	0.012	24.911	0.369	0.369	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.020	-0.031	21.467	-0.720	-0.720	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.032	0.007	18.954	0.643	0.643	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.772	-0.875	16.009	-18.844	-18.844	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.016	-0.002	13.264	0.963	0.963	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.022	-0.017	13.793	-0.717	-0.717	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.001	0.002	9.610	1.449	1.449	0.000	0.000	0.000	0.000
121	A	122	CYS	0	-0.035	-0.009	9.367	-0.060	-0.060	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.747	0.858	3.017	43.361	44.256	0.043	-0.276	-0.662	0.000
123	A	124	GLU	-1	-0.851	-0.905	6.969	-20.675	-20.675	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.046	-0.018	5.501	-2.147	-2.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)