FMO DATABASE

FMODB ID: LZ8Q9

Calculation Name: 1S3J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1S3J

Chain ID: A

ChEMBL ID:

UniProt ID: O32181

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	143
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1160598.936221
FMO2-HF: Nuclear repulsion	1103766.68829
FMO2-HF: Total energy	-56832.247931
FMO2-MP2: Total energy	-56995.056444

3D Structure Molmil

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
-0.219	3.637	0.11	-1.515	-2.452	-0.001

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.014

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	5	ASP	-1	-0.850	-0.920	3.454	-3.875	-1.503	-0.005	-1.046	-1.321	0.000
4	A	6	GLN	0	-0.060	-0.030	2.635	1.182	2.313	0.116	-0.389	-0.859	-0.001
5	A	7	LEU	0	0.020	0.015	3.969	1.866	2.219	-0.001	-0.080	-0.272	0.000
6	A	8	MET	0	-0.012	-0.013	5.797	1.258	1.258	0.000	0.000	0.000	0.000
7	A	9	SER	0	-0.017	-0.013	7.164	0.753	0.753	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.846	-0.911	7.143	-2.429	-2.429	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.004	0.006	9.391	0.390	0.390	0.000	0.000	0.000	0.000
10	A	12	GLN	0	-0.011	-0.001	11.872	0.153	0.153	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.028	0.016	12.248	0.176	0.176	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.054	-0.033	13.598	0.140	0.140	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.013	-0.022	15.673	0.101	0.101	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.037	-0.010	17.508	0.046	0.046	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.012	0.002	18.905	0.061	0.061	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.021	-0.015	18.869	0.051	0.051	0.000	0.000	0.000	0.000
17	A	19	PHE	0	0.035	0.013	21.884	0.043	0.043	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.002	-0.002	22.349	0.001	0.001	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.915	0.974	24.036	0.326	0.326	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.020	0.015	24.282	0.020	0.020	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.036	-0.021	27.398	0.019	0.019	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.057	0.021	28.816	0.016	0.016	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.713	-0.805	30.470	-0.166	-0.166	0.000	0.000	0.000	0.000
24	A	26	MET	0	-0.075	-0.041	29.249	0.014	0.014	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.059	-0.034	32.457	0.011	0.011	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.906	-0.938	35.108	-0.117	-0.117	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.004	-0.010	36.386	0.008	0.008	0.000	0.000	0.000	0.000
28	A	30	MET	0	-0.077	-0.003	35.825	0.004	0.004	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.905	-0.945	38.571	-0.097	-0.097	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.896	0.966	41.262	0.082	0.082	0.000	0.000	0.000	0.000
31	A	33	GLN	0	0.008	-0.001	41.640	0.008	0.008	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.013	0.016	43.587	0.005	0.005	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.062	-0.028	40.073	0.004	0.004	0.000	0.000	0.000	0.000
34	A	36	THR	0	0.041	0.010	39.538	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	37	PRO	0	0.085	0.009	34.565	0.004	0.004	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.011	0.016	36.685	0.002	0.002	0.000	0.000	0.000	0.000
37	A	39	GLN	0	0.052	0.022	38.646	0.005	0.005	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.031	0.018	35.402	0.003	0.003	0.000	0.000	0.000	0.000
39	A	41	PHE	0	0.034	0.007	33.561	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.001	-0.002	37.497	0.005	0.005	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.004	0.000	40.994	0.003	0.003	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.030	0.019	36.792	0.003	0.003	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.051	-0.033	38.430	0.005	0.005	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.017	-0.007	39.689	0.005	0.005	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.836	0.912	40.548	0.049	0.049	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.908	0.963	34.019	0.040	0.040	0.000	0.000	0.000	0.000
47	A	49	HIS	0	-0.023	-0.024	37.994	0.006	0.006	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.022	0.040	42.760	0.003	0.003	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.075	-0.052	46.072	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.026	-0.004	41.555	0.001	0.001	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.905	0.950	46.162	0.010	0.010	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.010	-0.005	45.965	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.021	-0.028	45.402	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.810	-0.881	43.017	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	57	ILE	0	0.022	0.010	41.145	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.039	-0.027	40.369	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.946	-0.970	39.120	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.920	0.952	36.731	0.022	0.022	0.000	0.000	0.000	0.000
59	A	61	MET	0	-0.066	-0.023	35.500	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.907	-0.930	33.137	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	63	VAL	0	-0.063	-0.021	37.387	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.942	0.963	40.177	0.030	0.030	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.107	0.028	43.853	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.018	-0.011	46.462	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.032	0.020	42.723	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.055	0.030	42.848	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.042	-0.022	45.239	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.030	0.030	46.213	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	MET	0	-0.064	-0.033	40.570	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.029	0.003	45.905	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.807	-0.886	48.476	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.878	0.941	46.287	0.052	0.052	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.023	0.002	44.225	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.778	-0.871	48.594	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	77	GLN	0	-0.051	-0.016	52.184	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.809	0.903	45.842	0.059	0.059	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.020	0.006	51.865	0.000	0.000	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.026	-0.002	46.469	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.000	-0.009	46.892	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.025	0.025	50.012	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.720	0.831	51.819	0.032	0.032	0.000	0.000	0.000	0.000
82	A	84	THR	0	0.035	0.017	53.720	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	HIS	0	-0.084	-0.043	54.784	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	ASN	0	-0.018	-0.019	51.981	0.002	0.002	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.012	-0.024	55.268	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.917	0.963	54.022	0.007	0.007	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.771	-0.854	55.639	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	90	ARG	1	1.013	1.002	56.739	0.009	0.009	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.794	0.861	57.384	0.006	0.006	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.035	0.001	52.335	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.003	-0.003	51.946	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.809	-0.895	50.208	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.006	-0.015	46.088	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	SER	0	0.026	0.009	48.043	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.008	-0.001	43.998	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.013	0.007	48.397	0.002	0.002	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.871	-0.943	49.626	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.887	-0.966	49.840	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.008	-0.006	47.405	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.889	-0.915	45.376	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.024	0.010	44.757	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.818	0.907	44.526	0.060	0.060	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.012	-0.023	37.481	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.862	-0.933	40.150	-0.062	-0.062	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.855	-0.914	40.515	-0.068	-0.068	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.042	-0.022	37.582	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.021	0.005	34.396	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.001	-0.003	35.595	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.030	0.017	36.507	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.916	0.917	30.703	0.113	0.113	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.951	0.981	31.840	0.085	0.085	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.013	-0.011	31.910	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.003	0.004	29.916	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	116	MET	0	0.012	0.007	25.414	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.026	-0.023	27.580	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.841	0.896	29.634	0.168	0.168	0.000	0.000	0.000	0.000
117	A	119	TYR	0	-0.059	-0.049	24.520	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.016	-0.010	23.383	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.063	-0.019	25.527	0.001	0.001	0.000	0.000	0.000	0.000
120	A	122	PHE	0	-0.046	-0.016	24.077	0.006	0.006	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.072	-0.017	20.287	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	124	THR	0	0.017	-0.019	21.726	0.027	0.027	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.889	-0.964	23.913	-0.120	-0.120	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.954	-0.981	21.330	-0.104	-0.104	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.840	-0.890	18.414	-0.263	-0.263	0.000	0.000	0.000	0.000
126	A	128	MET	0	-0.012	0.002	20.641	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.032	-0.014	23.509	0.010	0.010	0.000	0.000	0.000	0.000
128	A	130	GLN	0	-0.017	-0.010	16.955	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.010	0.006	19.575	0.010	0.010	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.012	0.007	20.530	0.006	0.006	0.000	0.000	0.000	0.000
131	A	133	HIS	0	0.009	0.003	19.183	0.002	0.002	0.000	0.000	0.000	0.000
132	A	134	ILE	0	0.002	-0.005	15.378	0.020	0.020	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.042	-0.035	19.089	0.008	0.008	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.015	0.020	21.388	0.007	0.007	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.974	0.985	17.386	-0.119	-0.119	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.050	-0.032	16.458	0.015	0.015	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.005	0.005	20.588	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.025	-0.014	24.194	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.039	-0.030	21.384	0.007	0.007	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.033	-0.011	22.758	0.006	0.006	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.958	-0.975	24.242	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	144	THR	0	-0.129	-0.046	25.744	0.006	0.006	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.954	-0.968	26.250	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)