FMO DATABASE

FMODB ID: 227MR

Calculation Name: 4EXW-B-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EXW

Chain ID: B

ChEMBL ID:

UniProt ID: Q1J1N6

Base Structure: X-ray

Registration Date: 2021-09-07

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:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	125
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-957597.517321
FMO2-HF: Nuclear repulsion	910681.597932
FMO2-HF: Total energy	-46915.919389
FMO2-MP2: Total energy	-47055.908248

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(B:-3:ACE )

Summations of interaction energy for fragment #1(B:-3: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.
2	2.798	0.002	-0.337	-0.462	0

Interaction energy analysis for fragmet #1(B:-3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.007

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].
3	B	-1	PHE	0	0.039	0.002	3.847	1.498	2.296	0.002	-0.337	-0.462
4	B	0	THR	0	-0.047	-0.016	5.468	0.199	0.199	0.000	0.000	0.000
5	B	1	MET	0	0.010	0.021	6.324	0.003	0.003	0.000	0.000	0.000
6	B	2	LEU	0	-0.032	-0.014	9.892	0.018	0.018	0.000	0.000	0.000
7	B	3	HIS	1	0.872	0.904	10.602	0.439	0.439	0.000	0.000	0.000
8	B	4	ILE	0	-0.013	0.011	15.113	0.010	0.010	0.000	0.000	0.000
9	B	5	GLU	-1	-0.927	-0.953	18.526	-0.109	-0.109	0.000	0.000	0.000
10	B	6	PHE	0	-0.011	-0.025	19.851	0.011	0.011	0.000	0.000	0.000
11	B	7	ILE	0	-0.017	-0.004	23.533	-0.002	-0.002	0.000	0.000	0.000
12	B	8	THR	0	-0.025	-0.016	24.542	0.004	0.004	0.000	0.000	0.000
13	B	9	ASP	-1	-0.861	-0.943	27.224	-0.012	-0.012	0.000	0.000	0.000
14	B	10	LEU	0	-0.038	-0.021	28.706	0.001	0.001	0.000	0.000	0.000
15	B	11	GLY	0	-0.039	-0.013	30.185	-0.002	-0.002	0.000	0.000	0.000
16	B	12	ALA	0	-0.021	0.001	25.731	-0.005	-0.005	0.000	0.000	0.000
17	B	13	LYS	1	0.992	0.980	24.374	0.070	0.070	0.000	0.000	0.000
18	B	14	VAL	0	0.014	0.016	19.484	-0.005	-0.005	0.000	0.000	0.000
19	B	15	THR	0	0.009	0.004	16.038	-0.001	-0.001	0.000	0.000	0.000
20	B	16	VAL	0	-0.030	-0.015	15.525	0.003	0.003	0.000	0.000	0.000
21	B	17	ASP	-1	-0.839	-0.900	10.373	-0.327	-0.327	0.000	0.000	0.000
22	B	18	VAL	0	-0.058	-0.042	12.167	0.066	0.066	0.000	0.000	0.000
23	B	19	GLU	-1	-0.916	-0.950	7.004	0.093	0.093	0.000	0.000	0.000
24	B	20	SER	0	0.033	-0.016	9.923	-0.074	-0.074	0.000	0.000	0.000
25	B	21	ALA	0	0.019	-0.003	12.594	0.024	0.024	0.000	0.000	0.000
26	B	22	ASP	-1	-0.883	-0.912	15.541	-0.017	-0.017	0.000	0.000	0.000
27	B	23	LYS	1	0.846	0.905	14.319	0.000	0.000	0.000	0.000	0.000
28	B	24	LEU	0	0.032	0.023	16.949	0.006	0.006	0.000	0.000	0.000
29	B	25	LEU	0	0.014	-0.013	18.394	0.008	0.008	0.000	0.000	0.000
30	B	26	ASP	-1	-0.843	-0.909	19.271	0.029	0.029	0.000	0.000	0.000
31	B	27	VAL	0	-0.001	0.004	16.172	0.008	0.008	0.000	0.000	0.000
32	B	28	GLN	0	-0.003	-0.014	19.508	-0.002	-0.002	0.000	0.000	0.000
33	B	29	ARG	1	0.878	0.934	22.634	0.009	0.009	0.000	0.000	0.000
34	B	30	GLN	0	-0.040	-0.023	20.673	0.007	0.007	0.000	0.000	0.000
35	B	31	TYR	0	0.029	0.011	18.402	0.004	0.004	0.000	0.000	0.000
36	B	32	GLY	0	0.074	0.058	23.774	-0.002	-0.002	0.000	0.000	0.000
37	B	33	ARG	1	0.913	0.948	24.919	-0.018	-0.018	0.000	0.000	0.000
38	B	34	LEU	0	-0.026	-0.007	24.412	0.002	0.002	0.000	0.000	0.000
39	B	35	GLY	0	-0.059	-0.019	28.280	0.000	0.000	0.000	0.000	0.000
40	B	36	TRP	0	-0.016	0.003	21.210	-0.004	-0.004	0.000	0.000	0.000
41	B	37	THR	0	-0.010	-0.011	27.172	0.002	0.002	0.000	0.000	0.000
42	B	38	SER	0	-0.037	-0.023	23.608	-0.005	-0.005	0.000	0.000	0.000
43	B	39	GLY	0	0.015	0.019	25.976	0.001	0.001	0.000	0.000	0.000
44	B	40	GLU	-1	-0.930	-0.964	28.004	-0.048	-0.048	0.000	0.000	0.000
45	B	41	VAL	0	-0.059	-0.029	31.796	0.000	0.000	0.000	0.000	0.000
46	B	42	PRO	0	0.007	0.017	33.365	0.000	0.000	0.000	0.000	0.000
47	B	43	VAL	0	0.077	0.027	35.913	0.004	0.004	0.000	0.000	0.000
48	B	44	GLY	0	-0.030	-0.011	39.576	0.000	0.000	0.000	0.000	0.000
49	B	45	GLY	0	-0.024	-0.015	38.246	0.002	0.002	0.000	0.000	0.000
50	B	46	TYR	0	0.019	-0.005	30.985	0.000	0.000	0.000	0.000	0.000
51	B	47	GLN	0	-0.072	-0.039	35.998	0.001	0.001	0.000	0.000	0.000
52	B	48	PHE	0	0.011	0.006	32.580	-0.002	-0.002	0.000	0.000	0.000
53	B	49	PRO	0	0.034	0.011	35.956	0.001	0.001	0.000	0.000	0.000
54	B	50	LEU	0	-0.008	-0.003	39.014	0.001	0.001	0.000	0.000	0.000
55	B	51	GLU	-1	-0.744	-0.880	40.396	-0.016	-0.016	0.000	0.000	0.000
56	B	52	ASN	0	-0.019	-0.034	35.360	-0.002	-0.002	0.000	0.000	0.000
57	B	53	GLU	-1	-0.759	-0.834	37.893	-0.009	-0.009	0.000	0.000	0.000
58	B	54	PRO	0	-0.021	-0.010	40.161	0.001	0.001	0.000	0.000	0.000
59	B	55	ASP	-1	-0.877	-0.938	37.216	-0.003	-0.003	0.000	0.000	0.000
60	B	56	PHE	0	0.020	0.014	32.625	0.000	0.000	0.000	0.000	0.000
61	B	57	ASP	-1	-0.785	-0.868	29.569	-0.002	-0.002	0.000	0.000	0.000
62	B	58	TRP	0	0.005	-0.018	31.657	-0.004	-0.004	0.000	0.000	0.000
63	B	59	SER	0	-0.052	-0.038	28.651	-0.003	-0.003	0.000	0.000	0.000
64	B	60	LEU	0	0.002	0.001	26.511	-0.003	-0.003	0.000	0.000	0.000
65	B	61	ILE	0	-0.030	-0.008	27.857	-0.006	-0.006	0.000	0.000	0.000
66	B	62	GLY	0	0.048	0.027	29.366	-0.001	-0.001	0.000	0.000	0.000
67	B	63	ALA	0	-0.094	-0.028	30.238	0.002	0.002	0.000	0.000	0.000
68	B	64	ARG	1	0.845	0.904	30.826	0.010	0.010	0.000	0.000	0.000
69	B	65	LYS	1	0.903	0.952	35.709	0.004	0.004	0.000	0.000	0.000
70	B	66	TRP	0	0.008	-0.014	39.086	0.001	0.001	0.000	0.000	0.000
71	B	67	THR	0	-0.035	-0.018	41.894	-0.001	-0.001	0.000	0.000	0.000
72	B	68	NME	0	0.044	0.044	45.193	-0.001	-0.001	0.000	0.000	0.000
73	B	74	ACE	0	0.024	0.005	44.037	0.000	0.000	0.000	0.000	0.000
74	B	75	ILE	0	-0.002	-0.002	37.912	0.001	0.001	0.000	0.000	0.000
75	B	76	LEU	0	0.009	0.013	37.854	-0.002	-0.002	0.000	0.000	0.000
76	B	77	HIS	0	0.038	0.006	32.488	-0.001	-0.001	0.000	0.000	0.000
77	B	78	ARG	1	1.011	1.003	31.426	0.033	0.033	0.000	0.000	0.000
78	B	79	GLY	0	0.057	0.048	36.006	0.000	0.000	0.000	0.000	0.000
79	B	80	HIS	0	-0.060	-0.020	39.052	-0.001	-0.001	0.000	0.000	0.000
80	B	81	ALA	0	0.045	0.015	40.353	0.001	0.001	0.000	0.000	0.000
81	B	82	TYR	0	-0.016	0.000	39.713	0.000	0.000	0.000	0.000	0.000
82	B	83	ARG	1	0.932	0.965	43.486	0.010	0.010	0.000	0.000	0.000
83	B	84	ARG	1	0.774	0.867	44.949	0.008	0.008	0.000	0.000	0.000
84	B	85	ARG	1	0.901	0.932	46.536	0.016	0.016	0.000	0.000	0.000
85	B	86	GLU	-1	-0.802	-0.894	47.828	-0.009	-0.009	0.000	0.000	0.000
86	B	87	LEU	0	-0.086	-0.044	49.454	0.000	0.000	0.000	0.000	0.000
87	B	88	GLU	-1	-0.864	-0.951	51.162	-0.013	-0.013	0.000	0.000	0.000
88	B	89	NME	0	-0.009	0.020	54.081	0.000	0.000	0.000	0.000	0.000
89	B	99	ACE	0	0.099	0.050	49.990	0.000	0.000	0.000	0.000	0.000
90	B	100	ALA	0	-0.078	-0.050	46.285	-0.001	-0.001	0.000	0.000	0.000
91	B	101	VAL	0	-0.039	0.013	43.944	0.001	0.001	0.000	0.000	0.000
92	B	102	LYS	1	0.932	0.969	43.964	0.017	0.017	0.000	0.000	0.000
93	B	103	TYR	0	0.002	-0.019	41.451	0.002	0.002	0.000	0.000	0.000
94	B	104	SER	0	0.008	-0.008	42.733	-0.002	-0.002	0.000	0.000	0.000
95	B	105	ARG	1	0.855	0.954	43.121	0.017	0.017	0.000	0.000	0.000
96	B	106	GLY	0	0.018	0.003	46.175	-0.001	-0.001	0.000	0.000	0.000
97	B	107	ALA	0	0.020	0.008	47.171	-0.001	-0.001	0.000	0.000	0.000
98	B	108	LYS	1	0.924	0.955	42.310	0.023	0.023	0.000	0.000	0.000
99	B	109	ASN	0	0.008	0.014	47.938	0.000	0.000	0.000	0.000	0.000
100	B	110	THR	0	-0.006	-0.021	43.153	0.000	0.000	0.000	0.000	0.000
101	B	111	ASP	-1	-0.897	-0.949	42.645	-0.030	-0.030	0.000	0.000	0.000
102	B	112	PRO	0	-0.001	0.004	41.657	0.001	0.001	0.000	0.000	0.000
103	B	113	NME	0	-0.030	0.004	44.138	0.000	0.000	0.000	0.000	0.000
104	B	124	ACE	0	0.052	0.016	51.205	0.000	0.000	0.000	0.000	0.000
105	B	125	TYR	0	-0.090	-0.055	47.519	0.001	0.001	0.000	0.000	0.000
106	B	126	VAL	0	0.066	0.058	42.052	-0.001	-0.001	0.000	0.000	0.000
107	B	127	THR	0	-0.091	-0.070	42.532	0.001	0.001	0.000	0.000	0.000
108	B	128	LEU	0	0.029	0.024	36.170	-0.001	-0.001	0.000	0.000	0.000
109	B	129	ALA	0	0.027	0.011	37.483	-0.003	-0.003	0.000	0.000	0.000
110	B	130	ILE	0	-0.065	-0.034	39.245	0.003	0.003	0.000	0.000	0.000
111	B	131	PHE	0	-0.004	0.008	37.586	-0.002	-0.002	0.000	0.000	0.000
112	B	132	ARG	1	0.997	0.971	41.300	0.030	0.030	0.000	0.000	0.000
113	B	133	GLY	0	0.045	0.037	41.992	-0.002	-0.002	0.000	0.000	0.000
114	B	134	GLY	0	0.030	0.019	39.771	0.000	0.000	0.000	0.000	0.000
115	B	135	LYS	1	0.909	0.959	37.669	0.018	0.018	0.000	0.000	0.000
116	B	136	ARG	1	0.877	0.924	36.025	0.006	0.006	0.000	0.000	0.000
117	B	137	GLN	0	-0.032	-0.019	31.815	-0.001	-0.001	0.000	0.000	0.000
118	B	138	GLU	-1	-0.887	-0.951	28.362	-0.022	-0.022	0.000	0.000	0.000
119	B	139	ARG	1	0.943	0.978	26.615	0.043	0.043	0.000	0.000	0.000
120	B	140	TYR	0	-0.044	-0.024	29.025	-0.001	-0.001	0.000	0.000	0.000
121	B	141	ALA	0	0.043	0.039	31.450	0.001	0.001	0.000	0.000	0.000
122	B	142	VAL	0	-0.018	-0.010	31.136	0.001	0.001	0.000	0.000	0.000
123	B	143	PRO	0	-0.004	0.007	28.034	0.001	0.001	0.000	0.000	0.000
124	B	144	GLY	0	-0.010	-0.007	30.643	0.003	0.003	0.000	0.000	0.000
125	B	145	NME	0	-0.019	0.001	33.185	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-3:ACE )