FMO DATABASE

FMODB ID: Z2MKN

Calculation Name: 1SJ5-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SJ5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WY07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	147
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1265353.866941
FMO2-HF: Nuclear repulsion	1210074.84522
FMO2-HF: Total energy	-55279.02172
FMO2-MP2: Total energy	-55442.49047

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:ACE )

Summations of interaction energy for fragment #1(A:-1: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.
1.784	2.865	0.003	-0.408	-0.675	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.075 / q_NPA : 0.030

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	A	1	MET	0	0.052	0.038	3.853	0.642	1.376	-0.004	-0.316	-0.413
4	A	2	ARG	1	0.991	1.015	6.455	-0.073	-0.073	0.000	0.000	0.000
5	A	3	LYS	1	0.861	0.938	8.942	0.136	0.136	0.000	0.000	0.000
6	A	4	ALA	0	0.009	-0.003	12.578	0.046	0.046	0.000	0.000	0.000
7	A	5	TRP	0	-0.005	0.001	15.373	-0.005	-0.005	0.000	0.000	0.000
8	A	6	VAL	0	0.043	0.004	19.133	0.003	0.003	0.000	0.000	0.000
9	A	7	LYS	1	0.865	0.964	21.155	0.006	0.006	0.000	0.000	0.000
10	A	8	THR	0	0.030	-0.002	23.450	0.003	0.003	0.000	0.000	0.000
11	A	9	LEU	0	0.014	0.013	25.246	-0.005	-0.005	0.000	0.000	0.000
12	A	10	ALA	0	-0.015	0.014	27.778	0.003	0.003	0.000	0.000	0.000
13	A	11	LEU	0	0.048	0.010	29.888	-0.004	-0.004	0.000	0.000	0.000
14	A	12	ASP	-1	-0.842	-0.920	29.752	-0.004	-0.004	0.000	0.000	0.000
15	A	13	ARG	1	0.962	0.961	31.443	0.002	0.002	0.000	0.000	0.000
16	A	14	VAL	0	-0.022	0.005	33.550	0.002	0.002	0.000	0.000	0.000
17	A	15	SER	0	-0.055	-0.051	31.618	-0.003	-0.003	0.000	0.000	0.000
18	A	16	ASN	0	-0.055	-0.013	33.805	-0.004	-0.004	0.000	0.000	0.000
19	A	17	THR	0	0.016	0.024	29.774	-0.001	-0.001	0.000	0.000	0.000
20	A	18	PRO	0	-0.024	-0.019	29.360	0.002	0.002	0.000	0.000	0.000
21	A	19	VAL	0	-0.017	0.006	24.701	-0.002	-0.002	0.000	0.000	0.000
22	A	20	VAL	0	0.002	-0.004	22.116	0.000	0.000	0.000	0.000	0.000
23	A	21	ILE	0	0.020	0.023	21.378	0.001	0.001	0.000	0.000	0.000
24	A	22	LEU	0	0.000	0.008	16.748	-0.006	-0.006	0.000	0.000	0.000
25	A	23	GLY	0	0.016	0.010	17.779	0.016	0.016	0.000	0.000	0.000
26	A	24	ILE	0	0.017	0.005	11.825	-0.030	-0.030	0.000	0.000	0.000
27	A	25	GLU	-1	-0.784	-0.894	14.265	-0.062	-0.062	0.000	0.000	0.000
28	A	26	GLY	0	-0.058	-0.017	13.099	0.006	0.006	0.000	0.000	0.000
29	A	27	THR	0	-0.088	-0.070	12.294	0.042	0.042	0.000	0.000	0.000
30	A	28	ASN	0	0.004	-0.009	15.400	-0.033	-0.033	0.000	0.000	0.000
31	A	29	ARG	1	0.970	0.993	13.133	-0.174	-0.174	0.000	0.000	0.000
32	A	30	VAL	0	-0.043	-0.024	16.879	-0.022	-0.022	0.000	0.000	0.000
33	A	31	LEU	0	0.016	-0.010	14.617	0.012	0.012	0.000	0.000	0.000
34	A	32	PRO	0	-0.019	0.013	17.510	-0.015	-0.015	0.000	0.000	0.000
35	A	33	ILE	0	0.008	-0.014	17.518	-0.004	-0.004	0.000	0.000	0.000
36	A	34	TRP	0	0.030	0.010	21.530	-0.001	-0.001	0.000	0.000	0.000
37	A	35	ILE	0	-0.043	-0.014	24.313	-0.006	-0.006	0.000	0.000	0.000
38	A	36	GLY	0	0.065	0.030	26.678	0.006	0.006	0.000	0.000	0.000
39	A	37	ALA	0	0.034	-0.015	30.212	-0.001	-0.001	0.000	0.000	0.000
40	A	38	ALA	0	-0.005	0.006	33.206	0.000	0.000	0.000	0.000	0.000
41	A	39	GLU	-1	-0.865	-0.942	28.113	-0.057	-0.057	0.000	0.000	0.000
42	A	40	GLY	0	0.039	0.014	29.696	-0.003	-0.003	0.000	0.000	0.000
43	A	41	HIS	0	0.010	0.013	30.619	0.000	0.000	0.000	0.000	0.000
44	A	42	ALA	0	0.022	-0.002	30.790	0.000	0.000	0.000	0.000	0.000
45	A	43	LEU	0	-0.030	-0.005	25.366	-0.003	-0.003	0.000	0.000	0.000
46	A	44	ALA	0	0.047	0.009	29.433	-0.001	-0.001	0.000	0.000	0.000
47	A	45	LEU	0	-0.012	0.004	31.854	0.001	0.001	0.000	0.000	0.000
48	A	46	ALA	0	-0.037	-0.019	28.918	0.000	0.000	0.000	0.000	0.000
49	A	47	MET	0	-0.060	-0.042	27.038	-0.002	-0.002	0.000	0.000	0.000
50	A	48	GLU	-1	-0.966	-0.979	29.917	-0.030	-0.030	0.000	0.000	0.000
51	A	49	LYS	1	0.854	0.939	27.596	0.065	0.065	0.000	0.000	0.000
52	A	50	MET	0	0.002	0.018	33.245	0.003	0.003	0.000	0.000	0.000
53	A	51	GLU	-1	-0.913	-0.949	36.462	-0.047	-0.047	0.000	0.000	0.000
54	A	52	PHE	0	-0.003	-0.012	38.186	0.003	0.003	0.000	0.000	0.000
55	A	53	PRO	0	-0.013	0.003	40.743	-0.001	-0.001	0.000	0.000	0.000
56	A	54	ARG	1	0.889	0.920	41.862	0.040	0.040	0.000	0.000	0.000
57	A	55	PRO	0	0.012	0.023	38.133	0.000	0.000	0.000	0.000	0.000
58	A	56	LEU	0	0.040	0.024	35.573	0.001	0.001	0.000	0.000	0.000
59	A	57	THR	0	0.010	-0.021	32.877	-0.002	-0.002	0.000	0.000	0.000
60	A	58	HIS	0	0.008	-0.004	28.206	0.000	0.000	0.000	0.000	0.000
61	A	59	ASP	-1	-0.822	-0.909	31.492	-0.066	-0.066	0.000	0.000	0.000
62	A	60	LEU	0	-0.014	0.000	33.917	-0.001	-0.001	0.000	0.000	0.000
63	A	61	LEU	0	-0.015	-0.005	27.705	-0.002	-0.002	0.000	0.000	0.000
64	A	62	LEU	0	0.027	-0.010	27.515	-0.005	-0.005	0.000	0.000	0.000
65	A	63	SER	0	0.038	0.033	30.967	0.001	0.001	0.000	0.000	0.000
66	A	64	VAL	0	-0.041	-0.008	32.048	0.000	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.062	-0.043	26.698	-0.002	-0.002	0.000	0.000	0.000
68	A	66	GLU	-1	-0.911	-0.944	30.582	-0.071	-0.071	0.000	0.000	0.000
69	A	67	SER	0	-0.055	-0.050	32.664	0.002	0.002	0.000	0.000	0.000
70	A	68	LEU	0	-0.119	-0.046	31.931	0.004	0.004	0.000	0.000	0.000
71	A	69	GLU	-1	-0.924	-0.956	31.852	-0.077	-0.077	0.000	0.000	0.000
72	A	70	ALA	0	-0.030	-0.008	27.101	-0.008	-0.008	0.000	0.000	0.000
73	A	71	ARG	1	0.936	0.968	22.672	0.146	0.146	0.000	0.000	0.000
74	A	72	VAL	0	0.010	0.011	21.837	-0.014	-0.014	0.000	0.000	0.000
75	A	73	ASP	-1	-0.917	-0.964	17.828	-0.259	-0.259	0.000	0.000	0.000
76	A	74	LYS	1	0.942	0.963	13.266	0.436	0.436	0.000	0.000	0.000
77	A	75	VAL	0	-0.015	0.005	16.773	-0.005	-0.005	0.000	0.000	0.000
78	A	76	ILE	0	-0.007	0.004	11.198	-0.019	-0.019	0.000	0.000	0.000
79	A	77	ILE	0	0.027	0.022	13.643	0.027	0.027	0.000	0.000	0.000
80	A	78	HIS	0	0.063	0.006	11.139	-0.058	-0.058	0.000	0.000	0.000
81	A	79	SER	0	-0.036	-0.020	11.233	-0.009	-0.009	0.000	0.000	0.000
82	A	80	LEU	0	-0.004	-0.001	13.800	0.011	0.011	0.000	0.000	0.000
83	A	81	LYS	1	0.928	0.965	16.539	0.074	0.074	0.000	0.000	0.000
84	A	82	ASP	-1	-0.916	-0.960	19.113	-0.027	-0.027	0.000	0.000	0.000
85	A	83	ASN	0	-0.023	-0.027	21.508	-0.003	-0.003	0.000	0.000	0.000
86	A	84	THR	0	0.016	0.038	21.315	-0.002	-0.002	0.000	0.000	0.000
87	A	85	PHE	0	0.030	0.008	15.526	-0.008	-0.008	0.000	0.000	0.000
88	A	86	TYR	0	-0.013	-0.013	16.521	0.006	0.006	0.000	0.000	0.000
89	A	87	ALA	0	-0.018	-0.020	15.871	-0.031	-0.031	0.000	0.000	0.000
90	A	88	THR	0	0.008	0.018	15.129	0.021	0.021	0.000	0.000	0.000
91	A	89	LEU	0	-0.019	-0.022	17.261	-0.015	-0.015	0.000	0.000	0.000
92	A	90	VAL	0	-0.014	0.005	15.686	0.000	0.000	0.000	0.000	0.000
93	A	91	ILE	0	0.027	0.007	19.106	0.012	0.012	0.000	0.000	0.000
94	A	92	ARG	1	0.925	0.944	19.312	0.184	0.184	0.000	0.000	0.000
95	A	93	ASP	-1	-0.839	-0.927	23.177	-0.106	-0.106	0.000	0.000	0.000
96	A	94	LEU	0	-0.086	-0.058	26.457	-0.002	-0.002	0.000	0.000	0.000
97	A	95	THR	0	-0.015	0.027	28.350	0.006	0.006	0.000	0.000	0.000
98	A	96	NME	0	-0.030	-0.004	27.415	0.001	0.001	0.000	0.000	0.000
99	A	103	ACE	0	0.016	-0.006	20.171	0.005	0.005	0.000	0.000	0.000
100	A	104	ALA	0	-0.054	-0.041	17.996	-0.030	-0.030	0.000	0.000	0.000
101	A	105	ALA	0	0.037	0.042	19.946	0.008	0.008	0.000	0.000	0.000
102	A	106	LEU	0	-0.076	-0.038	16.724	0.002	0.002	0.000	0.000	0.000
103	A	107	ILE	0	0.017	0.006	20.542	0.000	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.910	-0.948	16.129	-0.365	-0.365	0.000	0.000	0.000
105	A	109	ILE	0	-0.017	-0.014	19.115	0.020	0.020	0.000	0.000	0.000
106	A	110	ASP	-1	-0.932	-0.955	19.963	-0.171	-0.171	0.000	0.000	0.000
107	A	111	SER	0	0.013	-0.013	20.446	0.020	0.020	0.000	0.000	0.000
108	A	112	ARG	1	0.876	0.944	20.783	0.076	0.076	0.000	0.000	0.000
109	A	113	PRO	0	0.032	0.006	19.113	-0.009	-0.009	0.000	0.000	0.000
110	A	114	SER	0	0.060	0.020	20.608	-0.002	-0.002	0.000	0.000	0.000
111	A	115	ASP	-1	-0.851	-0.898	23.964	-0.088	-0.088	0.000	0.000	0.000
112	A	116	ALA	0	0.042	0.017	19.656	-0.001	-0.001	0.000	0.000	0.000
113	A	117	ILE	0	-0.004	-0.020	19.362	-0.003	-0.003	0.000	0.000	0.000
114	A	118	ILE	0	0.007	0.011	21.958	0.005	0.005	0.000	0.000	0.000
115	A	119	LEU	0	0.012	-0.003	24.019	0.003	0.003	0.000	0.000	0.000
116	A	120	ALA	0	0.007	0.029	20.882	0.001	0.001	0.000	0.000	0.000
117	A	121	VAL	0	-0.020	-0.006	22.786	0.006	0.006	0.000	0.000	0.000
118	A	122	LYS	1	0.868	0.933	25.230	0.072	0.072	0.000	0.000	0.000
119	A	123	THR	0	-0.033	-0.029	24.517	-0.001	-0.001	0.000	0.000	0.000
120	A	124	GLY	0	-0.006	0.009	24.351	0.004	0.004	0.000	0.000	0.000
121	A	125	ALA	0	-0.054	-0.013	20.746	-0.006	-0.006	0.000	0.000	0.000
122	A	126	PRO	0	-0.075	-0.027	15.874	0.003	0.003	0.000	0.000	0.000
123	A	127	ILE	0	0.052	0.018	15.785	-0.012	-0.012	0.000	0.000	0.000
124	A	128	PHE	0	-0.020	-0.019	10.508	-0.007	-0.007	0.000	0.000	0.000
125	A	129	VAL	0	0.029	0.016	10.799	0.021	0.021	0.000	0.000	0.000
126	A	130	SER	0	-0.025	-0.009	7.644	-0.080	-0.080	0.000	0.000	0.000
127	A	131	ASP	-1	-0.830	-0.949	3.873	0.487	0.834	0.007	-0.092	-0.262
128	A	132	ASN	0	0.014	0.004	5.897	0.283	0.283	0.000	0.000	0.000
129	A	133	LEU	0	-0.046	-0.004	7.614	0.062	0.062	0.000	0.000	0.000
130	A	134	VAL	0	0.030	0.009	8.763	0.046	0.046	0.000	0.000	0.000
131	A	135	GLU	-1	-0.943	-0.889	7.376	0.802	0.802	0.000	0.000	0.000
132	A	136	LYS	1	0.907	0.955	10.446	-0.141	-0.141	0.000	0.000	0.000
133	A	137	HIS	0	-0.008	-0.021	12.927	-0.006	-0.006	0.000	0.000	0.000
134	A	138	SER	0	-0.137	-0.107	12.983	-0.012	-0.012	0.000	0.000	0.000
135	A	139	ILE	0	0.019	-0.005	15.375	0.018	0.018	0.000	0.000	0.000
136	A	140	GLU	-1	-0.943	-0.981	17.608	0.131	0.131	0.000	0.000	0.000
137	A	141	LEU	0	-0.007	0.016	19.217	-0.006	-0.006	0.000	0.000	0.000
138	A	142	GLU	-1	-0.872	-0.944	22.679	0.083	0.083	0.000	0.000	0.000
139	A	143	VAL	0	-0.033	-0.023	25.219	-0.005	-0.005	0.000	0.000	0.000
140	A	144	ASN	0	0.028	-0.015	28.248	-0.007	-0.007	0.000	0.000	0.000
141	A	145	GLU	-1	-0.878	-0.938	24.583	0.048	0.048	0.000	0.000	0.000
142	A	146	ARG	1	0.819	0.918	21.504	-0.051	-0.051	0.000	0.000	0.000
143	A	147	ASP	-1	-0.891	-0.941	27.214	0.016	0.016	0.000	0.000	0.000
144	A	148	LEU	0	-0.088	-0.036	30.049	-0.004	-0.004	0.000	0.000	0.000
145	A	149	ILE	0	-0.102	-0.045	27.005	-0.003	-0.003	0.000	0.000	0.000
146	A	150	ASN	0	-0.004	0.006	29.639	-0.006	-0.006	0.000	0.000	0.000
147	A	151	NME	0	0.013	0.016	32.487	-0.003	-0.003	0.000	0.000	0.000

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