FMO DATABASE

FMODB ID: 82V3Y

Calculation Name: 1SJ5-A-Xray372

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: 2023-06-20

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	143
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1256928.168238
FMO2-HF: Nuclear repulsion	1201989.520854
FMO2-HF: Total energy	-54938.647384
FMO2-MP2: Total energy	-55100.995616

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-9.116	-8.008	6.512	-3.968	-3.652	-0.028

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	ARG	1	0.872	0.948	3.769	2.211	4.313	-0.009	-1.108	-0.985	0.003
4	A	3	LYS	1	0.823	0.897	6.489	0.117	0.117	0.000	0.000	0.000	0.000
5	A	4	ALA	0	0.025	0.007	9.723	-0.187	-0.187	0.000	0.000	0.000	0.000
6	A	5	TRP	0	0.024	0.012	12.963	0.099	0.099	0.000	0.000	0.000	0.000
7	A	6	VAL	0	0.040	0.008	16.574	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.829	0.943	17.606	0.286	0.286	0.000	0.000	0.000	0.000
9	A	8	THR	0	0.027	0.005	20.934	0.016	0.016	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.008	0.001	22.979	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	10	ALA	0	-0.005	0.014	25.596	0.006	0.006	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.015	0.004	28.030	0.002	0.002	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.809	-0.888	28.340	-0.087	-0.087	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.865	0.922	29.937	0.090	0.090	0.000	0.000	0.000	0.000
15	A	14	VAL	0	-0.003	0.011	32.289	0.003	0.003	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.050	-0.056	30.435	0.009	0.009	0.000	0.000	0.000	0.000
17	A	16	ASN	0	-0.058	-0.033	32.933	0.009	0.009	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.002	0.009	29.153	0.006	0.006	0.000	0.000	0.000	0.000
19	A	18	PRO	0	-0.016	-0.012	27.178	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	19	VAL	0	-0.007	0.006	22.981	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	20	VAL	0	0.009	0.006	19.584	0.006	0.006	0.000	0.000	0.000	0.000
22	A	21	ILE	0	0.004	0.002	19.998	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	22	LEU	0	0.023	0.009	14.276	0.019	0.019	0.000	0.000	0.000	0.000
24	A	23	GLY	0	0.007	0.003	16.252	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	24	ILE	0	0.005	-0.003	10.115	0.005	0.005	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.784	-0.877	12.011	-0.061	-0.061	0.000	0.000	0.000	0.000
27	A	26	GLY	0	-0.030	-0.017	11.119	-0.130	-0.130	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.066	-0.032	11.096	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	28	ASN	0	0.026	0.006	14.084	0.088	0.088	0.000	0.000	0.000	0.000
30	A	29	ARG	1	0.843	0.922	12.173	0.706	0.706	0.000	0.000	0.000	0.000
31	A	30	VAL	0	-0.015	-0.020	15.649	0.041	0.041	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.005	0.006	12.597	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	32	PRO	0	-0.030	0.008	15.954	0.042	0.042	0.000	0.000	0.000	0.000
34	A	33	ILE	0	0.003	-0.010	15.498	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	34	TRP	0	0.037	0.018	20.055	0.015	0.015	0.000	0.000	0.000	0.000
36	A	35	ILE	0	-0.053	-0.024	22.142	0.012	0.012	0.000	0.000	0.000	0.000
37	A	36	GLY	0	0.053	0.029	24.874	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.039	-0.002	28.241	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.001	0.007	30.506	0.000	0.000	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.808	-0.893	25.094	0.056	0.056	0.000	0.000	0.000	0.000
41	A	40	GLY	0	0.029	0.009	26.468	0.001	0.001	0.000	0.000	0.000	0.000
42	A	41	HIS	0	0.013	0.010	27.805	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.004	-0.003	27.358	0.003	0.003	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.009	-0.007	22.011	0.008	0.008	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.038	0.014	25.722	0.000	0.000	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.013	0.009	28.529	0.002	0.002	0.000	0.000	0.000	0.000
47	A	46	ALA	0	-0.040	-0.013	24.654	0.006	0.006	0.000	0.000	0.000	0.000
48	A	47	MET	0	-0.072	-0.048	23.898	0.004	0.004	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.956	-0.978	26.150	0.018	0.018	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.817	0.919	23.559	-0.101	-0.101	0.000	0.000	0.000	0.000
51	A	50	MET	0	-0.008	0.009	29.253	0.001	0.001	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.888	-0.930	32.377	0.087	0.087	0.000	0.000	0.000	0.000
53	A	52	PHE	0	-0.006	-0.026	34.405	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	53	PRO	0	-0.003	0.015	36.294	0.005	0.005	0.000	0.000	0.000	0.000
55	A	54	ARG	1	0.862	0.910	37.280	-0.076	-0.076	0.000	0.000	0.000	0.000
56	A	55	PRO	0	0.040	0.041	32.622	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.048	0.025	30.566	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	57	THR	0	0.011	-0.010	28.721	0.007	0.007	0.000	0.000	0.000	0.000
59	A	58	HIS	0	0.012	-0.018	23.916	0.007	0.007	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.782	-0.875	26.261	0.132	0.132	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.002	0.020	28.751	0.008	0.008	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.011	-0.005	22.741	0.008	0.008	0.000	0.000	0.000	0.000
63	A	62	LEU	0	0.003	-0.012	22.379	0.019	0.019	0.000	0.000	0.000	0.000
64	A	63	SER	0	0.027	0.001	25.794	0.005	0.005	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.045	-0.010	27.412	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.040	-0.022	21.686	0.010	0.010	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.923	-0.955	25.508	0.187	0.187	0.000	0.000	0.000	0.000
68	A	67	SER	0	-0.071	-0.056	27.531	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.095	-0.043	26.982	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.922	-0.942	26.782	0.232	0.232	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.006	0.006	22.016	0.032	0.032	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.908	0.946	16.734	-0.507	-0.507	0.000	0.000	0.000	0.000
73	A	72	VAL	0	0.025	0.011	16.304	0.057	0.057	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.815	-0.872	13.596	0.853	0.853	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.832	0.906	9.187	-1.329	-1.329	0.000	0.000	0.000	0.000
76	A	75	VAL	0	0.002	0.020	11.940	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	76	ILE	0	0.007	0.000	6.727	-0.058	-0.058	0.000	0.000	0.000	0.000
78	A	77	ILE	0	0.019	0.011	9.743	0.035	0.035	0.000	0.000	0.000	0.000
79	A	78	HIS	0	0.010	0.002	8.684	-0.355	-0.355	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.019	-0.022	9.274	-0.207	-0.207	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.018	-0.009	12.086	0.012	0.012	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.816	0.894	15.340	0.008	0.008	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.797	-0.888	18.169	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	83	ASN	0	-0.023	-0.019	20.634	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	84	THR	0	-0.012	0.020	19.711	0.003	0.003	0.000	0.000	0.000	0.000
86	A	85	PHE	0	0.045	0.005	14.499	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	86	TYR	0	-0.028	-0.009	14.567	0.036	0.036	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.007	-0.015	12.929	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	88	THR	0	0.002	0.020	11.150	-0.054	-0.054	0.000	0.000	0.000	0.000
90	A	89	LEU	0	0.006	0.002	12.723	0.014	0.014	0.000	0.000	0.000	0.000
91	A	90	VAL	0	-0.009	-0.006	10.277	0.033	0.033	0.000	0.000	0.000	0.000
92	A	91	ILE	0	0.013	0.004	13.766	-0.047	-0.047	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.814	0.871	14.309	-0.633	-0.633	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.806	-0.854	17.960	0.299	0.299	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.069	-0.050	20.971	0.033	0.033	0.000	0.000	0.000	0.000
96	A	95	THR	0	-0.109	-0.075	23.329	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	104	ALA	0	-0.009	-0.026	12.400	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	105	ALA	0	0.042	0.040	13.990	0.004	0.004	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.052	-0.039	11.588	0.014	0.014	0.000	0.000	0.000	0.000
100	A	107	ILE	0	0.010	0.003	15.508	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	108	ASP	-1	-0.876	-0.936	11.560	1.432	1.432	0.000	0.000	0.000	0.000
102	A	109	ILE	0	-0.038	-0.020	14.466	-0.087	-0.087	0.000	0.000	0.000	0.000
103	A	110	ASP	-1	-0.884	-0.942	15.742	0.336	0.336	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.007	-0.020	16.855	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	112	ARG	1	0.804	0.871	17.612	-0.112	-0.112	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.030	0.006	16.465	0.026	0.026	0.000	0.000	0.000	0.000
107	A	114	SER	0	0.023	0.002	17.715	0.008	0.008	0.000	0.000	0.000	0.000
108	A	115	ASP	-1	-0.771	-0.845	21.025	0.117	0.117	0.000	0.000	0.000	0.000
109	A	116	ALA	0	0.049	0.033	15.894	0.016	0.016	0.000	0.000	0.000	0.000
110	A	117	ILE	0	0.015	0.000	16.446	0.015	0.015	0.000	0.000	0.000	0.000
111	A	118	ILE	0	-0.012	0.002	18.244	0.003	0.003	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.012	0.003	19.477	0.001	0.001	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.000	0.021	16.246	0.014	0.014	0.000	0.000	0.000	0.000
114	A	121	VAL	0	-0.019	-0.003	18.165	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	122	LYS	1	0.796	0.877	20.864	-0.127	-0.127	0.000	0.000	0.000	0.000
116	A	123	THR	0	-0.024	-0.030	19.741	0.008	0.008	0.000	0.000	0.000	0.000
117	A	124	GLY	0	-0.012	0.006	19.895	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	125	ALA	0	-0.044	-0.011	15.739	0.023	0.023	0.000	0.000	0.000	0.000
119	A	126	PRO	0	-0.029	-0.014	11.732	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	127	ILE	0	0.033	0.013	12.354	0.095	0.095	0.000	0.000	0.000	0.000
121	A	128	PHE	0	-0.007	-0.020	6.526	0.095	0.095	0.000	0.000	0.000	0.000
122	A	129	VAL	0	-0.002	0.005	8.231	0.154	0.154	0.000	0.000	0.000	0.000
123	A	130	SER	0	0.045	0.025	5.260	-1.070	-1.043	-0.001	-0.010	-0.016	0.000
124	A	131	ASP	-1	-0.776	-0.898	1.998	-12.745	-13.894	6.523	-2.846	-2.529	-0.031
125	A	132	ASN	0	0.009	0.003	5.140	0.977	1.105	-0.001	-0.004	-0.122	0.000
126	A	133	LEU	0	-0.016	-0.009	7.249	0.380	0.380	0.000	0.000	0.000	0.000
127	A	134	VAL	0	-0.002	-0.006	7.751	0.223	0.223	0.000	0.000	0.000	0.000
128	A	135	GLU	-1	-0.907	-0.938	7.814	-0.944	-0.944	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.803	0.903	10.074	0.989	0.989	0.000	0.000	0.000	0.000
130	A	137	HIS	0	0.011	0.008	12.633	0.118	0.118	0.000	0.000	0.000	0.000
131	A	138	SER	0	-0.091	-0.037	12.340	0.069	0.069	0.000	0.000	0.000	0.000
132	A	139	ILE	0	0.021	0.008	14.491	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	140	GLU	-1	-0.818	-0.916	15.827	-0.532	-0.532	0.000	0.000	0.000	0.000
134	A	141	LEU	0	-0.002	0.002	18.000	0.028	0.028	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.862	-0.926	21.422	-0.218	-0.218	0.000	0.000	0.000	0.000
136	A	143	VAL	0	-0.046	-0.031	24.199	0.004	0.004	0.000	0.000	0.000	0.000
137	A	144	ASN	0	-0.030	-0.024	26.733	0.005	0.005	0.000	0.000	0.000	0.000
138	A	145	GLU	-1	-0.848	-0.928	24.208	-0.206	-0.206	0.000	0.000	0.000	0.000
139	A	146	ARG	1	0.794	0.883	21.294	0.221	0.221	0.000	0.000	0.000	0.000
140	A	147	ASP	-1	-0.826	-0.912	25.939	-0.104	-0.104	0.000	0.000	0.000	0.000
141	A	148	LEU	0	-0.007	0.001	29.286	0.011	0.011	0.000	0.000	0.000	0.000
142	A	149	ILE	0	-0.058	-0.025	24.891	0.007	0.007	0.000	0.000	0.000	0.000
143	A	150	ASN	0	-0.053	-0.001	27.491	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)