FMO DATABASE

FMODB ID: N9VQQ

Calculation Name: 4M70-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M70

Chain ID: E

ChEMBL ID:

UniProt ID: I7JSB1

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	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	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-600442.761187
FMO2-HF: Nuclear repulsion	564972.042091
FMO2-HF: Total energy	-35470.719096
FMO2-MP2: Total energy	-35573.756973

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(E:16:ILE)

Summations of interaction energy for fragment #1(E:16:ILE)

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.
-11.817	-5.339	1.381	-3.115	-4.745	-0.015

Interaction energy analysis for fragmet #1(E:16:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.015

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	E	18	LEU	0	-0.046	-0.026	2.550	-1.774	1.879	0.753	-1.562	-2.843	0.003
4	E	19	TRP	0	-0.013	0.024	4.092	0.519	0.739	0.002	-0.040	-0.183	0.000
5	E	20	PRO	0	-0.012	-0.013	7.667	-0.039	-0.039	0.000	0.000	0.000	0.000
6	E	21	PRO	0	0.004	-0.001	9.121	0.030	0.030	0.000	0.000	0.000	0.000
7	E	22	SER	0	0.027	-0.001	10.015	0.125	0.125	0.000	0.000	0.000	0.000
8	E	23	GLU	-1	-0.834	-0.932	12.363	-0.281	-0.281	0.000	0.000	0.000	0.000
9	E	24	ASN	0	-0.064	-0.025	14.571	0.011	0.011	0.000	0.000	0.000	0.000
10	E	25	THR	0	0.015	0.007	9.666	0.011	0.011	0.000	0.000	0.000	0.000
11	E	26	ARG	1	0.796	0.867	12.997	0.416	0.416	0.000	0.000	0.000	0.000
12	E	27	LYS	1	1.003	1.008	15.228	0.191	0.191	0.000	0.000	0.000	0.000
13	E	28	MET	0	-0.008	-0.002	12.409	0.037	0.037	0.000	0.000	0.000	0.000
14	E	29	LEU	0	-0.029	-0.014	12.072	0.025	0.025	0.000	0.000	0.000	0.000
15	E	30	VAL	0	0.083	0.041	16.518	0.020	0.020	0.000	0.000	0.000	0.000
16	E	31	GLU	-1	-0.920	-0.944	19.839	-0.115	-0.115	0.000	0.000	0.000	0.000
17	E	32	ARG	1	0.880	0.937	16.271	0.272	0.272	0.000	0.000	0.000	0.000
18	E	33	MET	0	-0.019	-0.006	18.975	0.007	0.007	0.000	0.000	0.000	0.000
19	E	34	THR	0	0.062	0.020	21.476	0.020	0.020	0.000	0.000	0.000	0.000
20	E	35	ASN	0	-0.026	0.007	22.815	0.027	0.027	0.000	0.000	0.000	0.000
21	E	36	ASN	0	-0.070	-0.026	20.709	-0.011	-0.011	0.000	0.000	0.000	0.000
22	E	37	LEU	0	0.055	0.041	24.376	0.010	0.010	0.000	0.000	0.000	0.000
23	E	38	SER	0	-0.026	-0.024	27.340	0.013	0.013	0.000	0.000	0.000	0.000
24	E	39	SER	0	-0.027	-0.041	27.190	0.013	0.013	0.000	0.000	0.000	0.000
25	E	40	PRO	0	-0.018	0.021	27.431	-0.008	-0.008	0.000	0.000	0.000	0.000
26	E	41	THR	0	0.034	0.004	23.943	0.004	0.004	0.000	0.000	0.000	0.000
27	E	42	ILE	0	0.009	-0.007	24.226	0.000	0.000	0.000	0.000	0.000	0.000
28	E	43	PHE	0	0.027	0.012	20.484	0.002	0.002	0.000	0.000	0.000	0.000
29	E	44	THR	0	0.054	0.028	24.861	-0.004	-0.004	0.000	0.000	0.000	0.000
30	E	45	ARG	1	0.913	0.964	27.497	0.059	0.059	0.000	0.000	0.000	0.000
31	E	46	LYS	1	0.886	0.931	30.534	0.074	0.074	0.000	0.000	0.000	0.000
32	E	47	TYR	0	0.011	0.023	27.399	-0.001	-0.001	0.000	0.000	0.000	0.000
33	E	48	ARG	1	0.970	0.991	32.504	0.080	0.080	0.000	0.000	0.000	0.000
34	E	49	SER	0	-0.034	-0.024	30.982	-0.005	-0.005	0.000	0.000	0.000	0.000
35	E	50	LEU	0	0.035	0.022	30.161	0.008	0.008	0.000	0.000	0.000	0.000
36	E	51	SER	0	0.046	0.014	32.594	0.001	0.001	0.000	0.000	0.000	0.000
37	E	52	LYS	1	0.885	0.910	27.676	0.099	0.099	0.000	0.000	0.000	0.000
38	E	53	GLU	-1	-0.918	-0.943	29.822	-0.101	-0.101	0.000	0.000	0.000	0.000
39	E	54	GLU	-1	-0.768	-0.874	30.930	-0.142	-0.142	0.000	0.000	0.000	0.000
40	E	55	ALA	0	-0.090	-0.030	27.718	-0.011	-0.011	0.000	0.000	0.000	0.000
41	E	56	ALA	0	0.036	0.018	26.227	-0.015	-0.015	0.000	0.000	0.000	0.000
42	E	57	LYS	1	0.827	0.918	26.166	0.136	0.136	0.000	0.000	0.000	0.000
43	E	58	ASN	0	-0.038	-0.048	27.101	-0.017	-0.017	0.000	0.000	0.000	0.000
44	E	59	ALA	0	-0.047	-0.018	22.637	-0.020	-0.020	0.000	0.000	0.000	0.000
45	E	60	GLU	-1	-0.920	-0.974	22.286	-0.213	-0.213	0.000	0.000	0.000	0.000
46	E	61	GLU	-1	-0.857	-0.927	23.044	-0.195	-0.195	0.000	0.000	0.000	0.000
47	E	62	ILE	0	-0.055	-0.032	21.042	-0.018	-0.018	0.000	0.000	0.000	0.000
48	E	63	GLU	-1	-0.763	-0.834	16.340	-0.486	-0.486	0.000	0.000	0.000	0.000
49	E	64	ASP	-1	-0.790	-0.887	18.628	-0.376	-0.376	0.000	0.000	0.000	0.000
50	E	65	ALA	0	-0.013	0.017	20.625	-0.021	-0.021	0.000	0.000	0.000	0.000
51	E	66	ALA	0	0.020	0.002	17.775	-0.022	-0.022	0.000	0.000	0.000	0.000
52	E	67	PHE	0	-0.019	-0.018	13.169	-0.080	-0.080	0.000	0.000	0.000	0.000
53	E	68	THR	0	-0.007	-0.008	16.825	-0.043	-0.043	0.000	0.000	0.000	0.000
54	E	69	ILE	0	-0.051	-0.015	18.614	-0.010	-0.010	0.000	0.000	0.000	0.000
55	E	70	ALA	0	0.001	-0.002	13.888	-0.027	-0.027	0.000	0.000	0.000	0.000
56	E	71	ASN	0	-0.025	-0.016	14.312	-0.189	-0.189	0.000	0.000	0.000	0.000
57	E	72	GLN	0	-0.023	-0.016	15.659	-0.001	-0.001	0.000	0.000	0.000	0.000
58	E	73	HIS	0	-0.045	-0.033	13.308	0.095	0.095	0.000	0.000	0.000	0.000
59	E	74	TYR	0	0.058	0.015	9.486	-0.052	-0.052	0.000	0.000	0.000	0.000
60	E	75	GLU	-1	-0.888	-0.935	13.735	-0.435	-0.435	0.000	0.000	0.000	0.000
61	E	76	LYS	1	0.773	0.882	16.276	0.507	0.507	0.000	0.000	0.000	0.000
62	E	77	GLU	-1	-0.807	-0.841	11.015	-0.876	-0.876	0.000	0.000	0.000	0.000
63	E	78	PRO	0	-0.073	-0.036	13.006	-0.065	-0.065	0.000	0.000	0.000	0.000
64	E	79	ASP	-1	-0.890	-0.940	11.229	-0.446	-0.446	0.000	0.000	0.000	0.000
65	E	80	GLY	0	-0.033	-0.010	7.416	-0.189	-0.189	0.000	0.000	0.000	0.000
66	E	81	ASP	-1	-0.833	-0.902	2.633	-11.099	-8.641	0.626	-1.460	-1.625	-0.018
67	E	82	GLY	0	0.050	0.010	5.172	-0.348	-0.362	-0.001	-0.005	0.020	0.000
68	E	83	SER	0	-0.054	-0.067	3.621	0.493	0.654	0.001	-0.048	-0.114	0.000
69	E	84	SER	0	-0.071	-0.058	6.242	0.428	0.428	0.000	0.000	0.000	0.000
70	E	85	ALA	0	0.056	0.033	10.000	0.223	0.223	0.000	0.000	0.000	0.000
71	E	86	VAL	0	-0.003	-0.005	6.362	0.255	0.255	0.000	0.000	0.000	0.000
72	E	87	GLN	0	-0.043	-0.027	7.531	0.525	0.525	0.000	0.000	0.000	0.000
73	E	88	LEU	0	-0.042	-0.004	11.008	0.180	0.180	0.000	0.000	0.000	0.000
74	E	89	TYR	0	0.044	-0.015	12.003	0.081	0.081	0.000	0.000	0.000	0.000
75	E	90	ALA	0	0.027	0.023	12.329	0.119	0.119	0.000	0.000	0.000	0.000
76	E	91	ARG	1	0.917	0.973	14.369	0.521	0.521	0.000	0.000	0.000	0.000
77	E	92	GLU	-1	-0.869	-0.952	16.633	-0.432	-0.432	0.000	0.000	0.000	0.000
78	E	93	CYS	0	-0.002	0.001	16.970	0.063	0.063	0.000	0.000	0.000	0.000
79	E	94	SER	0	-0.065	-0.058	17.582	0.059	0.059	0.000	0.000	0.000	0.000
80	E	95	LYS	1	0.922	0.963	19.847	0.302	0.302	0.000	0.000	0.000	0.000
81	E	96	LEU	0	0.052	0.010	22.306	0.033	0.033	0.000	0.000	0.000	0.000
82	E	97	ILE	0	0.031	0.028	21.790	0.025	0.025	0.000	0.000	0.000	0.000
83	E	98	LEU	0	-0.053	-0.040	22.904	0.028	0.028	0.000	0.000	0.000	0.000
84	E	99	GLU	-1	-0.890	-0.922	25.942	-0.150	-0.150	0.000	0.000	0.000	0.000
85	E	100	ILE	0	0.018	0.026	27.454	0.013	0.013	0.000	0.000	0.000	0.000
86	E	101	LEU	0	-0.024	-0.020	26.199	0.014	0.014	0.000	0.000	0.000	0.000
87	E	102	LYS	1	0.878	0.941	27.626	0.164	0.164	0.000	0.000	0.000	0.000
88	E	103	LYS	1	0.799	0.909	31.339	0.162	0.162	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:16:ILE)