FMO DATABASE

FMODB ID: 7JR6K

Calculation Name: 4B0E-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B0E

Chain ID: A

ChEMBL ID:

UniProt ID: P26949

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	97
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-718343.809076
FMO2-HF: Nuclear repulsion	680371.707221
FMO2-HF: Total energy	-37972.101855
FMO2-MP2: Total energy	-38084.52439

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:27:ACE )

Summations of interaction energy for fragment #1(A:27:ACE )

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.
0.206	2.045	0.312	-0.969	-1.183	-0.005

Interaction energy analysis for fragmet #1(A:27:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.006

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	29	PRO	0	0.005	0.017	3.858	1.100	1.834	-0.005	-0.331	-0.399	0.000
4	A	30	GLY	0	0.042	0.034	6.972	-0.094	-0.094	0.000	0.000	0.000	0.000
5	A	31	ASN	0	-0.021	-0.013	9.118	0.167	0.167	0.000	0.000	0.000	0.000
6	A	32	TYR	0	0.003	-0.012	4.439	0.170	0.208	0.000	-0.018	-0.021	0.000
7	A	33	PHE	0	0.016	0.018	9.920	0.003	0.003	0.000	0.000	0.000	0.000
8	A	34	VAL	0	-0.022	-0.021	10.770	0.075	0.075	0.000	0.000	0.000	0.000
9	A	35	ASN	0	-0.010	-0.015	13.300	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	36	VAL	0	0.035	0.018	15.514	0.040	0.040	0.000	0.000	0.000	0.000
11	A	37	PHE	0	-0.041	-0.038	17.477	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	38	VAL	0	0.080	0.043	19.129	0.009	0.009	0.000	0.000	0.000	0.000
13	A	39	ASN	0	0.018	0.008	21.896	0.004	0.004	0.000	0.000	0.000	0.000
14	A	40	GLY	0	-0.010	-0.010	22.062	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	41	ARG	1	0.911	0.960	23.202	-0.090	-0.090	0.000	0.000	0.000	0.000
16	A	42	LYS	1	0.925	0.986	20.210	-0.110	-0.110	0.000	0.000	0.000	0.000
17	A	43	VAL	0	-0.020	-0.015	21.459	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	44	ASP	-1	-0.829	-0.931	20.207	0.054	0.054	0.000	0.000	0.000	0.000
19	A	45	SER	0	-0.114	-0.102	17.969	0.021	0.021	0.000	0.000	0.000	0.000
20	A	46	GLY	0	0.025	0.058	16.712	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	47	ASN	0	-0.013	0.012	14.100	0.032	0.032	0.000	0.000	0.000	0.000
22	A	48	ILE	0	-0.024	-0.004	12.543	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	49	ASP	-1	-0.929	-0.962	11.742	-0.237	-0.237	0.000	0.000	0.000	0.000
24	A	50	PHE	0	-0.004	-0.007	7.847	0.102	0.102	0.000	0.000	0.000	0.000
25	A	51	ARG	1	0.972	0.985	9.219	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	52	LEU	0	-0.034	-0.029	6.114	0.045	0.045	0.000	0.000	0.000	0.000
27	A	53	GLU	-1	-0.900	-0.943	9.476	-0.089	-0.089	0.000	0.000	0.000	0.000
28	A	54	LYS	1	0.986	0.999	11.774	0.161	0.161	0.000	0.000	0.000	0.000
29	A	55	HIS	0	0.051	0.024	14.114	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	56	ASN	0	-0.034	-0.029	16.051	0.007	0.007	0.000	0.000	0.000	0.000
31	A	57	GLY	0	-0.019	-0.014	17.076	0.010	0.010	0.000	0.000	0.000	0.000
32	A	58	LYS	1	0.939	0.969	12.825	-0.117	-0.117	0.000	0.000	0.000	0.000
33	A	59	GLU	-1	-0.889	-0.939	8.956	-0.200	-0.200	0.000	0.000	0.000	0.000
34	A	60	LEU	0	-0.040	-0.018	7.574	0.124	0.124	0.000	0.000	0.000	0.000
35	A	61	LEU	0	-0.011	0.001	3.349	-0.212	-0.047	0.028	-0.072	-0.121	0.000
36	A	62	TRP	0	0.055	0.017	7.186	0.148	0.148	0.000	0.000	0.000	0.000
37	A	63	PRO	0	-0.011	0.007	10.703	-0.064	-0.064	0.000	0.000	0.000	0.000
38	A	91	CYS	0	-0.085	-0.047	12.574	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	65	LEU	0	-0.031	-0.015	15.514	0.011	0.011	0.000	0.000	0.000	0.000
40	A	66	SER	0	0.098	0.047	18.320	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	67	SER	0	0.072	0.030	21.868	0.011	0.011	0.000	0.000	0.000	0.000
42	A	68	LEU	0	0.002	0.021	24.973	0.007	0.007	0.000	0.000	0.000	0.000
43	A	69	GLN	0	0.012	0.004	18.118	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	70	LEU	0	0.048	0.018	20.468	0.011	0.011	0.000	0.000	0.000	0.000
45	A	71	THR	0	0.028	0.013	23.322	0.006	0.006	0.000	0.000	0.000	0.000
46	A	72	LYS	1	0.851	0.930	22.675	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	73	TYR	0	-0.057	-0.044	18.069	0.005	0.005	0.000	0.000	0.000	0.000
48	A	74	GLY	0	-0.013	-0.008	23.927	0.007	0.007	0.000	0.000	0.000	0.000
49	A	75	ILE	0	-0.020	-0.005	22.547	0.001	0.001	0.000	0.000	0.000	0.000
50	A	76	ASP	-1	-0.869	-0.967	26.678	0.025	0.025	0.000	0.000	0.000	0.000
51	A	77	ILE	0	0.003	-0.019	26.215	0.000	0.000	0.000	0.000	0.000	0.000
52	A	78	ASP	-1	-0.872	-0.921	28.660	0.012	0.012	0.000	0.000	0.000	0.000
53	A	79	LYS	1	0.811	0.919	31.239	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	80	TYR	0	-0.023	-0.019	27.695	0.002	0.002	0.000	0.000	0.000	0.000
55	A	81	PRO	0	0.046	0.013	28.473	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	82	ASP	-1	-0.888	-0.945	27.493	0.003	0.003	0.000	0.000	0.000	0.000
57	A	83	LEU	0	-0.053	-0.009	23.034	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	84	ILE	0	0.017	0.008	24.345	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	85	LYS	1	0.929	0.958	26.768	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	86	SER	0	-0.008	0.003	25.093	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	87	GLY	0	0.006	0.008	22.972	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	88	THR	0	-0.037	-0.008	22.336	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	89	GLU	-1	-0.910	-0.969	23.731	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	90	GLN	0	-0.015	-0.016	22.026	0.006	0.006	0.000	0.000	0.000	0.000
65	A	92	VAL	0	-0.018	0.004	20.058	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	93	ASP	-1	-0.842	-0.941	19.577	0.011	0.011	0.000	0.000	0.000	0.000
67	A	94	LEU	0	-0.035	-0.038	16.223	0.010	0.010	0.000	0.000	0.000	0.000
68	A	95	LEU	0	-0.028	-0.006	17.728	0.011	0.011	0.000	0.000	0.000	0.000
69	A	96	ALA	0	0.003	0.021	20.898	0.001	0.001	0.000	0.000	0.000	0.000
70	A	97	ILE	0	-0.052	-0.015	22.462	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	98	PRO	0	0.002	0.018	23.803	0.008	0.008	0.000	0.000	0.000	0.000
72	A	99	HIS	0	-0.045	-0.034	24.698	0.006	0.006	0.000	0.000	0.000	0.000
73	A	100	SER	0	-0.036	-0.035	21.444	0.006	0.006	0.000	0.000	0.000	0.000
74	A	101	ASP	-1	-0.918	-0.943	17.651	0.150	0.150	0.000	0.000	0.000	0.000
75	A	102	VAL	0	-0.012	-0.013	13.242	0.001	0.001	0.000	0.000	0.000	0.000
76	A	103	GLN	0	0.001	-0.013	11.345	0.067	0.067	0.000	0.000	0.000	0.000
77	A	104	PHE	0	0.024	0.015	5.896	0.030	0.030	0.000	0.000	0.000	0.000
78	A	105	TYR	0	-0.026	-0.023	8.588	0.152	0.152	0.000	0.000	0.000	0.000
79	A	106	PHE	0	0.029	0.010	3.380	-0.366	0.536	0.289	-0.548	-0.642	-0.005
80	A	107	ASN	0	0.027	-0.005	6.924	0.012	0.012	0.000	0.000	0.000	0.000
81	A	108	GLN	0	-0.053	-0.016	8.817	-0.196	-0.196	0.000	0.000	0.000	0.000
82	A	109	GLN	0	-0.032	0.001	9.335	-0.110	-0.110	0.000	0.000	0.000	0.000
83	A	110	LYS	1	0.936	0.985	10.825	-0.390	-0.390	0.000	0.000	0.000	0.000
84	A	111	LEU	0	0.023	0.028	11.796	0.080	0.080	0.000	0.000	0.000	0.000
85	A	112	SER	0	-0.040	-0.034	13.457	-0.051	-0.051	0.000	0.000	0.000	0.000
86	A	113	LEU	0	-0.006	0.007	15.901	0.007	0.007	0.000	0.000	0.000	0.000
87	A	114	ILE	0	0.010	0.003	18.482	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	115	VAL	0	0.036	0.020	21.217	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	116	PRO	0	0.058	0.038	24.135	0.002	0.002	0.000	0.000	0.000	0.000
90	A	117	PRO	0	0.009	-0.008	27.621	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	118	GLN	0	0.043	0.012	30.250	0.000	0.000	0.000	0.000	0.000	0.000
92	A	119	ALA	0	-0.040	-0.011	26.985	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	120	LEU	0	-0.026	0.001	26.444	0.001	0.001	0.000	0.000	0.000	0.000
94	A	121	LEU	0	-0.013	-0.001	29.530	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	122	PRO	0	0.005	-0.012	31.848	0.003	0.003	0.000	0.000	0.000	0.000
96	A	123	ARG	1	0.849	0.936	28.017	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	124	NME	0	0.027	0.033	33.409	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ACE )