FMO DATABASE

FMODB ID: MV6JZ

Calculation Name: 4EL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EL6

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

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	100
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-787321.134215
FMO2-HF: Nuclear repulsion	745699.529157
FMO2-HF: Total energy	-41621.605058
FMO2-MP2: Total energy	-41740.35606

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:23:CYS)

Summations of interaction energy for fragment #1(A:23:CYS)

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.
-32.983	-34.383	34.994	-12.784	-20.808	-0.069

Interaction energy analysis for fragmet #1(A:23:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.004

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	25	TYR	0	0.021	-0.016	2.636	-6.510	-4.122	5.614	-2.390	-5.611	0.007
4	A	26	CYS	0	-0.064	-0.008	1.986	-1.509	-8.552	18.586	-4.782	-6.761	-0.019
5	A	27	LEU	0	0.018	0.029	3.909	0.011	-0.470	0.049	0.608	-0.175	0.001
6	A	28	GLN	0	0.023	-0.004	3.415	0.626	0.926	0.002	-0.082	-0.220	0.000
7	A	29	LEU	0	-0.031	-0.015	7.179	0.672	0.672	0.000	0.000	0.000	0.000
8	A	30	TYR	0	0.010	-0.006	7.413	-0.139	-0.139	0.000	0.000	0.000	0.000
9	A	31	ASP	-1	-0.791	-0.877	12.782	-0.873	-0.873	0.000	0.000	0.000	0.000
10	A	32	GLU	-1	-0.954	-0.971	15.880	-0.543	-0.543	0.000	0.000	0.000	0.000
11	A	33	THR	0	-0.038	-0.021	16.250	-0.077	-0.077	0.000	0.000	0.000	0.000
12	A	34	TYR	0	-0.041	-0.034	16.588	0.003	0.003	0.000	0.000	0.000	0.000
13	A	35	GLH	0	-0.063	-0.067	11.539	0.071	0.071	0.000	0.000	0.000	0.000
14	A	36	ARG	1	0.880	0.956	12.872	0.531	0.531	0.000	0.000	0.000	0.000
15	A	37	GLY	0	0.070	0.039	14.934	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	38	SER	0	-0.107	-0.077	12.979	-0.208	-0.208	0.000	0.000	0.000	0.000
17	A	39	TYR	0	0.030	0.003	5.269	0.462	0.462	0.000	0.000	0.000	0.000
18	A	40	ILE	0	-0.009	0.009	9.143	-0.085	-0.085	0.000	0.000	0.000	0.000
19	A	41	GLU	-1	-0.773	-0.884	2.555	-25.675	-21.353	2.689	-3.365	-3.646	-0.037
20	A	42	VAL	0	0.010	0.007	5.791	0.740	0.740	0.000	0.000	0.000	0.000
21	A	43	TYR	0	-0.021	-0.048	2.082	0.677	-0.443	8.056	-2.723	-4.214	-0.021
22	A	44	LYS	1	0.918	0.941	4.904	1.211	1.266	-0.001	-0.001	-0.053	0.000
23	A	45	SER	0	0.043	0.032	8.383	-0.184	-0.184	0.000	0.000	0.000	0.000
24	A	46	VAL	0	-0.002	-0.005	11.860	0.005	0.005	0.000	0.000	0.000	0.000
25	A	47	GLY	0	0.044	0.020	13.928	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	48	SER	0	0.027	0.011	17.403	0.042	0.042	0.000	0.000	0.000	0.000
27	A	49	LEU	0	-0.074	-0.012	14.130	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	50	SER	0	-0.013	0.013	18.274	0.032	0.032	0.000	0.000	0.000	0.000
29	A	51	PRO	0	0.062	-0.001	21.253	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	52	PRO	0	0.000	0.000	20.216	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	53	TRP	0	0.000	0.006	11.192	-0.065	-0.065	0.000	0.000	0.000	0.000
32	A	54	THR	0	0.005	-0.004	17.754	0.046	0.046	0.000	0.000	0.000	0.000
33	A	55	PRO	0	-0.015	0.020	14.326	0.005	0.005	0.000	0.000	0.000	0.000
34	A	56	GLY	0	0.051	0.021	16.377	0.107	0.107	0.000	0.000	0.000	0.000
35	A	57	SER	0	-0.048	-0.032	14.623	0.058	0.058	0.000	0.000	0.000	0.000
36	A	58	VAL	0	-0.005	0.007	11.012	-0.141	-0.141	0.000	0.000	0.000	0.000
37	A	59	CYS	0	0.012	0.022	8.908	0.060	0.060	0.000	0.000	0.000	0.000
38	A	60	VAL	0	-0.005	0.001	7.639	-0.339	-0.339	0.000	0.000	0.000	0.000
39	A	61	PRO	0	0.047	0.039	4.296	0.160	0.339	-0.001	-0.049	-0.128	0.000
40	A	62	PHE	0	0.019	0.016	7.215	0.489	0.489	0.000	0.000	0.000	0.000
41	A	63	VAL	0	-0.037	-0.021	8.542	0.184	0.184	0.000	0.000	0.000	0.000
42	A	64	ASN	0	-0.048	-0.023	10.716	-0.080	-0.080	0.000	0.000	0.000	0.000
43	A	65	ASP	-1	-0.726	-0.806	12.152	1.266	1.266	0.000	0.000	0.000	0.000
44	A	66	THR	0	-0.018	-0.041	14.275	-0.113	-0.113	0.000	0.000	0.000	0.000
45	A	67	LYS	1	0.940	0.968	15.569	-0.664	-0.664	0.000	0.000	0.000	0.000
46	A	68	ARG	1	0.847	0.901	11.742	-1.418	-1.418	0.000	0.000	0.000	0.000
47	A	69	GLU	-1	-0.792	-0.901	12.222	0.734	0.734	0.000	0.000	0.000	0.000
48	A	70	ARG	1	0.862	0.960	11.392	-0.139	-0.139	0.000	0.000	0.000	0.000
49	A	71	PRO	0	0.000	0.011	7.767	-0.083	-0.083	0.000	0.000	0.000	0.000
50	A	72	TYR	0	0.007	-0.002	10.406	-0.175	-0.175	0.000	0.000	0.000	0.000
51	A	73	TRP	0	-0.010	-0.009	5.885	-0.114	-0.114	0.000	0.000	0.000	0.000
52	A	74	TYR	0	0.036	0.008	12.567	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	75	LEU	0	0.007	0.005	12.720	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	76	PHE	0	0.037	0.004	16.489	0.058	0.058	0.000	0.000	0.000	0.000
55	A	77	ASP	-1	-0.809	-0.893	19.672	-0.290	-0.290	0.000	0.000	0.000	0.000
56	A	78	ASN	0	0.009	0.016	22.310	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	79	VAL	0	0.049	0.004	20.997	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	80	ASN	0	-0.076	-0.047	20.669	0.019	0.019	0.000	0.000	0.000	0.000
59	A	81	TYR	0	-0.060	-0.032	15.326	0.063	0.063	0.000	0.000	0.000	0.000
60	A	82	THR	0	0.018	0.011	20.535	0.028	0.028	0.000	0.000	0.000	0.000
61	A	83	GLY	0	0.036	0.018	23.078	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	84	ARG	1	0.868	0.929	24.011	0.233	0.233	0.000	0.000	0.000	0.000
63	A	85	ILE	0	0.003	-0.004	19.944	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	86	THR	0	-0.004	0.008	17.450	0.031	0.031	0.000	0.000	0.000	0.000
65	A	87	GLY	0	-0.014	-0.012	16.572	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	88	LEU	0	-0.013	0.006	12.373	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	89	GLY	0	0.064	0.019	13.327	0.068	0.068	0.000	0.000	0.000	0.000
68	A	90	HIS	0	-0.009	-0.014	10.899	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	91	GLY	0	0.011	-0.015	10.609	0.052	0.052	0.000	0.000	0.000	0.000
70	A	92	THR	0	-0.049	-0.002	11.931	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	94	ILE	0	-0.039	-0.029	13.791	0.133	0.133	0.000	0.000	0.000	0.000
72	A	95	ASP	-1	-0.781	-0.868	16.102	-0.638	-0.638	0.000	0.000	0.000	0.000
73	A	96	ASP	-1	-0.763	-0.869	17.479	-0.449	-0.449	0.000	0.000	0.000	0.000
74	A	97	PHE	0	-0.024	-0.025	16.929	0.044	0.044	0.000	0.000	0.000	0.000
75	A	98	THR	0	-0.074	-0.045	19.073	0.055	0.055	0.000	0.000	0.000	0.000
76	A	99	LYS	1	0.872	0.911	22.237	0.368	0.368	0.000	0.000	0.000	0.000
77	A	100	SER	0	-0.018	0.012	20.545	0.038	0.038	0.000	0.000	0.000	0.000
78	A	101	GLY	0	0.016	0.005	22.608	0.017	0.017	0.000	0.000	0.000	0.000
79	A	102	PHE	0	-0.038	-0.035	19.177	0.031	0.031	0.000	0.000	0.000	0.000
80	A	103	LYS	1	0.971	0.988	21.366	0.309	0.309	0.000	0.000	0.000	0.000
81	A	104	GLY	0	0.026	0.022	20.223	-0.054	-0.054	0.000	0.000	0.000	0.000
82	A	105	ILE	0	-0.053	-0.027	14.692	0.045	0.045	0.000	0.000	0.000	0.000
83	A	106	SER	0	-0.006	-0.005	18.526	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	107	SER	0	-0.032	-0.011	16.675	0.027	0.027	0.000	0.000	0.000	0.000
85	A	108	ILE	0	0.027	0.017	11.060	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	109	LYS	1	0.872	0.942	13.610	0.039	0.039	0.000	0.000	0.000	0.000
87	A	110	ARG	1	0.907	0.967	6.405	-1.458	-1.458	0.000	0.000	0.000	0.000
88	A	111	CYS	0	-0.162	-0.067	11.233	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	112	ILE	0	0.026	0.011	11.989	0.137	0.137	0.000	0.000	0.000	0.000
90	A	113	GLN	0	-0.031	-0.014	14.161	-0.081	-0.081	0.000	0.000	0.000	0.000
91	A	114	THR	0	0.010	-0.018	16.146	0.068	0.068	0.000	0.000	0.000	0.000
92	A	115	LYS	1	0.810	0.895	16.923	-0.610	-0.610	0.000	0.000	0.000	0.000
93	A	116	ASP	-1	-0.830	-0.917	20.269	0.222	0.222	0.000	0.000	0.000	0.000
94	A	117	GLY	0	-0.058	-0.028	20.342	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	118	LYS	1	0.875	0.952	21.096	-0.235	-0.235	0.000	0.000	0.000	0.000
96	A	119	VAL	0	0.016	0.002	16.875	0.059	0.059	0.000	0.000	0.000	0.000
97	A	120	GLU	-1	-0.784	-0.894	19.211	0.134	0.134	0.000	0.000	0.000	0.000
98	A	122	ILE	0	0.015	-0.013	18.983	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	123	ASN	0	-0.037	0.006	21.503	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	124	GLN	0	0.010	0.012	24.361	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:CYS)