FMO DATABASE

FMODB ID: MN94Z

Calculation Name: 5ESC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5ESC

Chain ID: A

ChEMBL ID:

UniProt ID: Q1JHG0

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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1010432.758465
FMO2-HF: Nuclear repulsion	962508.332508
FMO2-HF: Total energy	-47924.425957
FMO2-MP2: Total energy	-48063.193624

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:MET)

Summations of interaction energy for fragment #1(A: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.
-11.481	-4.076	6.405	-4.551	-9.26	-0.038

Interaction energy analysis for fragmet #1(A: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 : -0.019

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	3	THR	0	0.049	0.016	3.885	0.799	2.236	-0.013	-0.645	-0.779	0.000
4	A	4	GLN	0	-0.003	-0.023	6.010	0.003	0.003	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.815	-0.874	9.532	-0.330	-0.330	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.033	0.016	5.046	-0.440	-0.440	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.820	0.893	5.638	-1.305	-1.305	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.872	-0.917	10.477	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.005	-0.003	12.373	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.071	-0.032	8.088	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.044	-0.023	12.663	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.107	-0.060	15.544	0.059	0.059	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.033	-0.004	16.298	0.020	0.020	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.057	-0.029	16.775	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.026	0.026	14.757	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.037	-0.020	15.660	0.061	0.061	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.004	0.005	14.603	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.007	-0.005	15.043	0.071	0.071	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.023	0.016	15.377	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.008	0.003	17.764	0.027	0.027	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.776	-0.871	20.654	-0.211	-0.211	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.054	0.030	23.731	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.825	0.907	25.603	0.155	0.155	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.005	0.015	24.109	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.060	-0.032	24.610	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.002	-0.002	21.351	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.012	-0.012	21.068	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.010	0.000	19.015	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.010	0.007	19.674	0.035	0.035	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.023	0.018	19.272	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.847	0.927	17.422	0.336	0.336	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.943	0.955	18.180	0.158	0.158	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.053	-0.022	19.293	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.021	0.012	13.118	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.841	0.928	13.140	0.361	0.361	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.030	0.017	6.893	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.068	-0.025	9.547	0.186	0.186	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.762	-0.881	6.594	-0.845	-0.845	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.806	-0.903	2.450	1.025	1.781	0.375	-0.305	-0.827	-0.001
40	A	40	LYS	1	0.886	0.938	2.392	-5.950	-3.805	3.329	-2.150	-3.324	-0.027
41	A	41	THR	0	-0.020	-0.006	3.867	-0.031	0.168	0.005	-0.031	-0.173	0.000
42	A	42	PHE	0	0.012	-0.003	6.568	0.220	0.220	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.018	-0.009	10.249	0.083	0.083	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.043	-0.049	13.976	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.001	0.001	17.128	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.690	-0.811	20.727	-0.298	-0.298	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.008	-0.024	22.402	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.094	-0.062	24.586	0.019	0.019	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.750	-0.869	26.006	-0.181	-0.181	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.019	0.017	26.009	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.012	-0.023	24.013	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.003	0.000	18.427	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.776	0.861	19.917	0.200	0.200	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.005	0.007	21.537	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.053	0.010	20.121	0.027	0.027	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.041	-0.004	16.287	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.820	-0.903	18.676	-0.249	-0.249	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.870	-0.907	21.429	-0.221	-0.221	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.076	-0.067	19.298	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.043	0.037	16.126	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.786	0.886	13.927	0.276	0.276	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.025	-0.015	10.938	0.057	0.057	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.846	-0.906	10.734	-0.722	-0.722	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.001	-0.013	9.724	0.115	0.115	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.006	0.007	10.654	-0.114	-0.114	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.029	0.010	10.933	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.011	-0.014	14.128	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.822	-0.908	16.806	-0.161	-0.161	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.908	0.942	18.716	0.156	0.156	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.869	-0.944	21.928	-0.144	-0.144	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.910	0.964	18.312	0.119	0.119	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.025	0.009	20.833	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.034	0.049	15.424	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.049	-0.004	14.392	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.075	-0.062	8.714	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.858	0.917	9.581	0.572	0.572	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.033	0.008	4.864	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.017	-0.015	6.079	0.314	0.314	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.022	-0.009	6.482	-0.479	-0.479	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.024	0.031	8.760	0.236	0.236	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.003	-0.006	10.586	-0.149	-0.149	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.814	-0.881	13.271	-0.374	-0.374	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.035	-0.020	16.250	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.033	-0.025	17.290	0.043	0.043	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.027	-0.013	20.898	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.928	-0.947	23.326	-0.132	-0.132	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.066	0.034	22.235	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.002	-0.016	18.998	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.054	0.034	12.569	0.039	0.039	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.036	0.004	18.366	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.831	-0.904	21.726	-0.119	-0.119	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.002	0.007	18.980	0.013	0.013	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.016	-0.003	20.011	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.833	0.905	21.302	0.146	0.146	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.887	0.939	23.396	0.089	0.089	0.000	0.000	0.000	0.000
96	A	96	TRP	0	-0.002	-0.010	19.270	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.016	0.010	22.901	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.027	0.025	25.545	0.015	0.015	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.024	0.017	27.296	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.870	0.940	23.014	0.134	0.134	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.073	-0.030	23.316	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.044	0.033	28.183	0.008	0.008	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.016	-0.005	27.892	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.035	0.003	23.859	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.873	0.933	26.112	0.171	0.171	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.048	0.031	22.347	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.061	-0.028	17.303	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.030	0.021	17.299	0.012	0.012	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.019	-0.021	12.037	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.002	-0.011	8.678	0.047	0.047	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.013	-0.007	7.372	-0.303	-0.303	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.022	-0.029	2.445	-0.375	-0.013	0.774	-0.219	-0.917	-0.002
113	A	113	GLU	-1	-0.835	-0.904	3.020	-3.370	-2.352	0.211	-0.555	-0.675	-0.005
114	A	114	ARG	1	0.791	0.877	3.184	0.057	0.766	0.053	-0.267	-0.495	-0.002
115	A	115	ILE	0	0.009	-0.003	2.318	-1.317	-0.619	1.672	-0.377	-1.993	-0.001
116	A	116	PHE	0	-0.015	0.001	5.289	0.393	0.474	-0.001	-0.002	-0.077	0.000
117	A	117	ASN	0	0.037	0.011	8.961	-0.080	-0.080	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.067	-0.030	11.278	0.031	0.031	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.053	-0.032	14.589	0.034	0.034	0.000	0.000	0.000	0.000

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