FMO DATABASE

FMODB ID: JQY99

Calculation Name: 1S7O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S7O

Chain ID: A

ChEMBL ID:

UniProt ID: P67253

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	106
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-822471.333565
FMO2-HF: Nuclear repulsion	777284.359326
FMO2-HF: Total energy	-45186.974239
FMO2-MP2: Total energy	-45317.230164

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:7:GLU)

Summations of interaction energy for fragment #1(A:7:GLU)

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.
-25.578	-31.072	43.169	-22.562	-15.113	0.233

Interaction energy analysis for fragmet #1(A:7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.796 / q_NPA : -0.866

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	A	9	THR	0	-0.015	-0.010	3.809	-2.158	-0.639	-0.023	-0.647	-0.849	0.002
4	A	10	ASN	0	0.081	0.027	6.458	-0.418	-0.418	0.000	0.000	0.000	0.000
5	A	11	ARG	1	0.832	0.905	9.839	-25.792	-25.792	0.000	0.000	0.000	0.000
6	A	12	MET	0	-0.007	0.012	5.417	-2.375	-2.375	0.000	0.000	0.000	0.000
7	A	13	ASN	0	-0.002	-0.006	8.262	-0.324	-0.324	0.000	0.000	0.000	0.000
8	A	14	ALA	0	0.046	0.018	9.926	-1.140	-1.140	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.057	-0.032	10.427	-0.948	-0.948	0.000	0.000	0.000	0.000
10	A	16	PHE	0	0.000	-0.016	10.225	-0.743	-0.743	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.886	-0.944	12.143	16.694	16.694	0.000	0.000	0.000	0.000
12	A	18	PHE	0	-0.023	-0.010	15.304	-0.873	-0.873	0.000	0.000	0.000	0.000
13	A	19	TYR	0	-0.025	-0.055	14.381	-1.210	-1.210	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.065	0.049	14.966	-0.247	-0.247	0.000	0.000	0.000	0.000
15	A	21	ALA	0	-0.032	-0.016	16.178	-0.265	-0.265	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.074	-0.038	18.317	-0.680	-0.680	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.077	-0.019	13.255	0.140	0.140	0.000	0.000	0.000	0.000
18	A	24	THR	0	-0.025	-0.036	17.680	-0.728	-0.728	0.000	0.000	0.000	0.000
19	A	25	ASP	-1	-0.751	-0.890	17.881	14.714	14.714	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.820	0.891	17.836	-13.275	-13.275	0.000	0.000	0.000	0.000
21	A	27	GLN	0	-0.028	0.007	14.540	0.441	0.441	0.000	0.000	0.000	0.000
22	A	28	MET	0	0.039	0.042	13.188	2.289	2.289	0.000	0.000	0.000	0.000
23	A	29	ASN	0	0.000	0.009	13.923	0.389	0.389	0.000	0.000	0.000	0.000
24	A	30	TYR	0	-0.002	0.003	10.577	0.439	0.439	0.000	0.000	0.000	0.000
25	A	31	ILE	0	0.006	0.005	7.781	0.676	0.676	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.878	-0.940	10.202	16.690	16.690	0.000	0.000	0.000	0.000
27	A	33	LEU	0	0.029	0.016	12.619	-0.124	-0.124	0.000	0.000	0.000	0.000
28	A	34	TYR	0	-0.121	-0.070	2.598	-1.024	0.799	0.287	-0.728	-1.382	-0.006
29	A	35	TYR	0	-0.088	-0.087	4.674	-0.217	-0.158	-0.001	-0.007	-0.051	0.000
30	A	36	ALA	0	-0.020	-0.007	10.296	-0.535	-0.535	0.000	0.000	0.000	0.000
31	A	37	ASP	-1	-0.922	-0.959	13.249	14.510	14.510	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-0.944	-0.951	9.518	21.065	21.065	0.000	0.000	0.000	0.000
33	A	39	TYR	0	-0.013	0.017	10.923	-0.133	-0.133	0.000	0.000	0.000	0.000
34	A	40	SER	0	-0.035	-0.074	7.407	2.408	2.408	0.000	0.000	0.000	0.000
35	A	41	LEU	0	-0.001	-0.036	4.185	-0.391	-0.265	-0.001	-0.010	-0.115	0.000
36	A	42	ALA	0	-0.066	-0.038	8.243	-0.751	-0.751	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.748	-0.818	11.149	18.149	18.149	0.000	0.000	0.000	0.000
38	A	44	ILE	0	0.026	0.023	9.349	-0.523	-0.523	0.000	0.000	0.000	0.000
39	A	45	ALA	0	-0.067	-0.049	12.376	-0.714	-0.714	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.925	-0.967	14.003	16.068	16.068	0.000	0.000	0.000	0.000
41	A	47	GLU	-1	-0.955	-0.977	16.055	15.208	15.208	0.000	0.000	0.000	0.000
42	A	48	PHE	0	-0.028	-0.028	15.650	-0.740	-0.740	0.000	0.000	0.000	0.000
43	A	49	GLY	0	-0.024	0.011	18.260	-0.445	-0.445	0.000	0.000	0.000	0.000
44	A	50	VAL	0	-0.077	-0.026	14.533	-0.164	-0.164	0.000	0.000	0.000	0.000
45	A	51	SER	0	0.001	-0.011	14.399	0.890	0.890	0.000	0.000	0.000	0.000
46	A	52	ARG	1	1.078	1.014	6.497	-31.154	-31.154	0.000	0.000	0.000	0.000
47	A	53	GLN	0	-0.105	-0.051	9.403	1.387	1.387	0.000	0.000	0.000	0.000
48	A	54	ALA	0	0.043	0.026	9.685	2.444	2.444	0.000	0.000	0.000	0.000
49	A	55	VAL	0	0.028	0.027	8.491	0.896	0.896	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.059	-0.048	1.590	-31.430	-39.097	23.086	-9.595	-5.824	0.109
51	A	57	ASP	-1	-0.881	-0.950	6.740	36.248	36.248	0.000	0.000	0.000	0.000
52	A	58	ASN	0	-0.139	-0.076	8.929	0.840	0.840	0.000	0.000	0.000	0.000
53	A	59	ILE	0	0.117	0.054	5.398	-1.042	-1.042	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.833	0.905	1.669	-142.201	-144.109	19.815	-11.329	-6.578	0.129
55	A	61	ARG	1	0.841	0.918	6.486	-27.642	-27.642	0.000	0.000	0.000	0.000
56	A	62	THR	0	0.021	-0.001	9.922	-1.571	-1.571	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.794	-0.899	3.733	51.458	52.012	0.006	-0.246	-0.314	-0.001
58	A	64	LYS	1	0.908	0.958	8.073	-33.792	-33.792	0.000	0.000	0.000	0.000
59	A	65	ILE	0	-0.040	-0.012	9.858	-2.557	-2.557	0.000	0.000	0.000	0.000
60	A	66	LEU	0	0.029	0.024	9.151	-1.664	-1.664	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.762	-0.849	9.110	26.256	26.256	0.000	0.000	0.000	0.000
62	A	68	THR	0	-0.104	-0.054	12.142	-2.233	-2.233	0.000	0.000	0.000	0.000
63	A	69	TYR	0	-0.026	-0.022	15.126	-1.631	-1.631	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.722	-0.826	14.418	16.501	16.501	0.000	0.000	0.000	0.000
65	A	71	MET	0	-0.086	-0.046	15.210	-0.715	-0.715	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.861	0.927	17.711	-16.342	-16.342	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.040	-0.026	19.837	-0.857	-0.857	0.000	0.000	0.000	0.000
68	A	74	HIS	0	-0.045	0.001	19.143	-0.334	-0.334	0.000	0.000	0.000	0.000
69	A	75	MET	0	0.019	0.014	18.891	-0.341	-0.341	0.000	0.000	0.000	0.000
70	A	76	TYR	0	0.023	0.004	14.240	0.405	0.405	0.000	0.000	0.000	0.000
71	A	77	SER	0	-0.032	-0.040	17.444	-0.535	-0.535	0.000	0.000	0.000	0.000
72	A	78	ASP	-1	-0.840	-0.917	19.020	11.697	11.697	0.000	0.000	0.000	0.000
73	A	79	TYR	0	-0.021	-0.013	18.891	-0.316	-0.316	0.000	0.000	0.000	0.000
74	A	80	VAL	0	-0.036	-0.016	17.156	-0.241	-0.241	0.000	0.000	0.000	0.000
75	A	81	VAL	0	0.007	0.001	20.504	-0.512	-0.512	0.000	0.000	0.000	0.000
76	A	82	ARG	1	0.795	0.881	23.647	-12.310	-12.310	0.000	0.000	0.000	0.000
77	A	83	SER	0	0.002	0.003	22.727	-0.481	-0.481	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.942	-0.957	21.673	13.251	13.251	0.000	0.000	0.000	0.000
79	A	85	ILE	0	-0.012	-0.006	25.390	-0.496	-0.496	0.000	0.000	0.000	0.000
80	A	86	PHE	0	-0.019	-0.035	27.519	-0.494	-0.494	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.846	-0.926	25.457	10.934	10.934	0.000	0.000	0.000	0.000
82	A	88	ASP	-1	-0.942	-0.962	28.774	9.822	9.822	0.000	0.000	0.000	0.000
83	A	89	MET	0	-0.111	-0.055	31.200	-0.376	-0.376	0.000	0.000	0.000	0.000
84	A	90	ILE	0	-0.001	-0.006	29.805	-0.383	-0.383	0.000	0.000	0.000	0.000
85	A	91	ALA	0	-0.033	-0.016	31.823	-0.270	-0.270	0.000	0.000	0.000	0.000
86	A	92	HIS	0	-0.083	-0.031	33.773	-0.346	-0.346	0.000	0.000	0.000	0.000
87	A	93	TYR	0	-0.098	-0.049	36.588	-0.393	-0.393	0.000	0.000	0.000	0.000
88	A	94	PRO	0	0.037	0.014	36.806	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	95	HIS	0	-0.045	-0.031	37.924	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.876	-0.919	40.009	7.211	7.211	0.000	0.000	0.000	0.000
91	A	97	GLU	-1	-0.894	-0.963	39.652	7.176	7.176	0.000	0.000	0.000	0.000
92	A	98	TYR	0	-0.011	-0.010	39.920	0.147	0.147	0.000	0.000	0.000	0.000
93	A	99	LEU	0	-0.026	-0.021	36.520	0.151	0.151	0.000	0.000	0.000	0.000
94	A	100	GLN	0	0.021	0.019	35.431	0.305	0.305	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.880	-0.950	34.964	8.537	8.537	0.000	0.000	0.000	0.000
96	A	102	LYS	1	0.848	0.929	35.701	-7.600	-7.600	0.000	0.000	0.000	0.000
97	A	103	ILE	0	0.026	0.017	30.699	0.208	0.208	0.000	0.000	0.000	0.000
98	A	104	SER	0	-0.014	0.027	31.066	0.494	0.494	0.000	0.000	0.000	0.000
99	A	105	ILE	0	-0.017	-0.019	31.135	0.249	0.249	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.014	-0.001	30.317	0.169	0.169	0.000	0.000	0.000	0.000
101	A	107	THR	0	0.058	0.018	25.915	0.439	0.439	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.091	-0.032	26.242	0.411	0.411	0.000	0.000	0.000	0.000
103	A	109	ILE	0	-0.047	-0.036	27.265	0.152	0.152	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.829	-0.919	24.176	12.070	12.070	0.000	0.000	0.000	0.000
105	A	111	ASN	0	-0.075	-0.018	21.904	1.025	1.025	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.886	0.968	23.132	-9.982	-9.982	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLU)