FMO DATABASE

FMODB ID: 53Z3Z

Calculation Name: 3LS0-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LS0

Chain ID: A

ChEMBL ID:

UniProt ID: P73048

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:

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	117
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-919132.369238
FMO2-HF: Nuclear repulsion	874346.494909
FMO2-HF: Total energy	-44785.874328
FMO2-MP2: Total energy	-44918.703248

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:31:ACE )

Summations of interaction energy for fragment #1(A:31: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.
1.824	3.04	0.036	-0.6	-0.652	0

Interaction energy analysis for fragmet #1(A:31:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.011

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	33	TYR	0	0.028	0.005	3.907	0.625	1.547	-0.004	-0.479	-0.438
4	A	34	SER	0	0.062	0.039	7.406	0.047	0.047	0.000	0.000	0.000
5	A	35	PRO	0	0.083	0.026	9.326	0.014	0.014	0.000	0.000	0.000
6	A	36	GLU	-1	-0.867	-0.938	12.884	-0.166	-0.166	0.000	0.000	0.000
7	A	37	LYS	1	0.867	0.951	8.420	0.153	0.153	0.000	0.000	0.000
8	A	38	ILE	0	0.042	0.005	11.150	0.022	0.022	0.000	0.000	0.000
9	A	39	ALA	0	0.009	0.010	13.256	0.041	0.041	0.000	0.000	0.000
10	A	40	GLN	0	-0.043	-0.029	13.323	0.022	0.022	0.000	0.000	0.000
11	A	41	LEU	0	-0.030	-0.014	11.177	0.022	0.022	0.000	0.000	0.000
12	A	42	GLN	0	0.022	0.006	15.427	-0.004	-0.004	0.000	0.000	0.000
13	A	43	VAL	0	-0.036	-0.009	18.592	0.017	0.017	0.000	0.000	0.000
14	A	44	TYR	0	-0.010	-0.010	17.077	0.018	0.018	0.000	0.000	0.000
15	A	45	VAL	0	0.017	0.001	17.565	0.008	0.008	0.000	0.000	0.000
16	A	46	ASN	0	0.013	0.017	20.589	-0.001	-0.001	0.000	0.000	0.000
17	A	47	PRO	0	0.009	0.010	23.420	0.002	0.002	0.000	0.000	0.000
18	A	48	ILE	0	0.001	0.010	20.643	0.005	0.005	0.000	0.000	0.000
19	A	49	ALA	0	0.022	0.009	23.633	0.002	0.002	0.000	0.000	0.000
20	A	50	VAL	0	0.008	0.004	25.266	0.005	0.005	0.000	0.000	0.000
21	A	51	ALA	0	-0.003	0.003	27.441	0.005	0.005	0.000	0.000	0.000
22	A	52	ARG	1	0.779	0.843	26.447	0.091	0.091	0.000	0.000	0.000
23	A	53	ASP	-1	-0.848	-0.919	28.503	-0.068	-0.068	0.000	0.000	0.000
24	A	54	GLY	0	-0.003	-0.006	30.994	0.005	0.005	0.000	0.000	0.000
25	A	55	MET	0	-0.038	-0.028	30.641	0.004	0.004	0.000	0.000	0.000
26	A	56	GLU	-1	-0.859	-0.919	32.350	-0.067	-0.067	0.000	0.000	0.000
27	A	57	LYS	1	0.863	0.932	33.907	0.070	0.070	0.000	0.000	0.000
28	A	58	ARG	1	0.905	0.949	36.594	0.039	0.039	0.000	0.000	0.000
29	A	59	LEU	0	-0.019	0.009	34.765	0.003	0.003	0.000	0.000	0.000
30	A	60	GLN	0	-0.016	-0.006	37.198	0.004	0.004	0.000	0.000	0.000
31	A	61	GLY	0	0.024	0.011	38.775	0.002	0.002	0.000	0.000	0.000
32	A	62	LEU	0	-0.021	-0.006	39.967	0.002	0.002	0.000	0.000	0.000
33	A	63	ILE	0	-0.015	-0.016	38.085	0.002	0.002	0.000	0.000	0.000
34	A	64	ALA	0	-0.051	-0.015	42.537	0.002	0.002	0.000	0.000	0.000
35	A	65	ASP	-1	-0.932	-0.964	44.694	-0.028	-0.028	0.000	0.000	0.000
36	A	66	GLN	0	-0.090	-0.046	46.233	0.003	0.003	0.000	0.000	0.000
37	A	67	ASN	0	0.000	0.011	45.450	0.003	0.003	0.000	0.000	0.000
38	A	68	TRP	0	0.031	0.006	43.156	-0.001	-0.001	0.000	0.000	0.000
39	A	69	VAL	0	0.018	0.013	44.144	0.000	0.000	0.000	0.000	0.000
40	A	70	ASP	-1	-0.812	-0.912	43.479	-0.024	-0.024	0.000	0.000	0.000
41	A	71	THR	0	-0.021	-0.013	39.629	-0.002	-0.002	0.000	0.000	0.000
42	A	72	GLN	0	-0.019	-0.011	39.327	0.000	0.000	0.000	0.000	0.000
43	A	73	THR	0	-0.005	-0.008	39.123	0.000	0.000	0.000	0.000	0.000
44	A	74	TYR	0	0.016	0.005	34.027	-0.001	-0.001	0.000	0.000	0.000
45	A	75	ILE	0	0.007	0.000	34.087	-0.002	-0.002	0.000	0.000	0.000
46	A	76	HIS	1	0.779	0.860	34.195	0.020	0.020	0.000	0.000	0.000
47	A	77	GLY	0	0.004	0.010	35.546	0.001	0.001	0.000	0.000	0.000
48	A	78	PRO	0	-0.057	-0.027	34.127	-0.001	-0.001	0.000	0.000	0.000
49	A	79	LEU	0	-0.013	0.010	30.507	-0.004	-0.004	0.000	0.000	0.000
50	A	80	GLY	0	0.039	0.031	30.647	0.000	0.000	0.000	0.000	0.000
51	A	81	GLN	0	-0.032	-0.035	27.924	0.004	0.004	0.000	0.000	0.000
52	A	82	LEU	0	0.040	0.037	25.357	-0.003	-0.003	0.000	0.000	0.000
53	A	83	ARG	1	0.848	0.917	24.887	0.015	0.015	0.000	0.000	0.000
54	A	84	ARG	1	0.948	0.975	23.941	0.021	0.021	0.000	0.000	0.000
55	A	85	ASP	-1	-0.870	-0.946	22.552	-0.051	-0.051	0.000	0.000	0.000
56	A	86	MET	0	0.001	0.008	20.606	-0.006	-0.006	0.000	0.000	0.000
57	A	87	LEU	0	-0.030	-0.016	19.229	-0.006	-0.006	0.000	0.000	0.000
58	A	88	GLY	0	0.012	0.022	18.380	0.007	0.007	0.000	0.000	0.000
59	A	89	LEU	0	0.011	0.007	15.073	0.000	0.000	0.000	0.000	0.000
60	A	90	ALA	0	0.033	0.010	14.673	-0.016	-0.016	0.000	0.000	0.000
61	A	91	SER	0	-0.047	-0.042	13.787	0.010	0.010	0.000	0.000	0.000
62	A	92	SER	0	-0.067	-0.017	12.867	0.042	0.042	0.000	0.000	0.000
63	A	93	LEU	0	-0.030	-0.013	10.174	-0.035	-0.035	0.000	0.000	0.000
64	A	94	LEU	0	0.000	0.001	3.340	-0.155	0.031	0.034	-0.067	-0.154
65	A	95	PRO	0	0.018	-0.003	5.363	-0.010	-0.010	0.000	0.000	0.000
66	A	96	LYS	1	0.884	0.956	3.652	2.031	2.139	0.006	-0.054	-0.060
67	A	97	ASP	-1	-0.764	-0.875	8.416	-0.624	-0.624	0.000	0.000	0.000
68	A	98	GLN	0	-0.080	-0.054	10.119	0.032	0.032	0.000	0.000	0.000
69	A	99	ASP	-1	-0.915	-0.941	12.734	0.012	0.012	0.000	0.000	0.000
70	A	100	LYS	1	0.985	0.996	14.496	0.077	0.077	0.000	0.000	0.000
71	A	101	ALA	0	0.056	0.028	14.986	0.004	0.004	0.000	0.000	0.000
72	A	102	LYS	1	0.950	0.960	15.356	-0.030	-0.030	0.000	0.000	0.000
73	A	103	THR	0	-0.062	-0.033	18.689	0.008	0.008	0.000	0.000	0.000
74	A	104	LEU	0	0.045	0.020	18.790	0.004	0.004	0.000	0.000	0.000
75	A	105	ALA	0	-0.003	0.010	20.714	0.003	0.003	0.000	0.000	0.000
76	A	106	LYS	1	0.923	0.954	21.931	0.010	0.010	0.000	0.000	0.000
77	A	107	GLU	-1	-0.921	-0.937	24.466	-0.028	-0.028	0.000	0.000	0.000
78	A	108	VAL	0	-0.004	0.008	24.881	0.003	0.003	0.000	0.000	0.000
79	A	109	PHE	0	-0.030	-0.029	23.611	0.005	0.005	0.000	0.000	0.000
80	A	110	GLY	0	0.043	0.030	28.603	0.003	0.003	0.000	0.000	0.000
81	A	111	HIS	1	0.868	0.930	29.319	0.042	0.042	0.000	0.000	0.000
82	A	112	LEU	0	0.043	0.018	29.647	0.002	0.002	0.000	0.000	0.000
83	A	113	GLU	-1	-0.876	-0.934	31.564	-0.014	-0.014	0.000	0.000	0.000
84	A	114	ARG	1	0.923	0.967	33.155	0.022	0.022	0.000	0.000	0.000
85	A	115	LEU	0	-0.020	0.005	35.234	0.001	0.001	0.000	0.000	0.000
86	A	116	ASP	-1	-0.825	-0.910	36.897	-0.019	-0.019	0.000	0.000	0.000
87	A	117	ALA	0	-0.038	-0.009	38.746	0.001	0.001	0.000	0.000	0.000
88	A	118	ALA	0	0.027	0.012	40.251	0.001	0.001	0.000	0.000	0.000
89	A	119	ALA	0	-0.013	0.002	41.476	0.001	0.001	0.000	0.000	0.000
90	A	120	LYS	1	0.889	0.944	40.867	0.015	0.015	0.000	0.000	0.000
91	A	121	ASP	-1	-0.916	-0.945	44.755	-0.013	-0.013	0.000	0.000	0.000
92	A	122	ARG	1	0.865	0.928	46.417	0.016	0.016	0.000	0.000	0.000
93	A	123	ASN	0	0.037	0.032	44.528	-0.001	-0.001	0.000	0.000	0.000
94	A	124	GLY	0	0.095	0.017	44.009	-0.001	-0.001	0.000	0.000	0.000
95	A	125	SER	0	-0.050	-0.013	43.668	-0.002	-0.002	0.000	0.000	0.000
96	A	126	GLN	0	0.037	-0.006	39.755	-0.002	-0.002	0.000	0.000	0.000
97	A	127	ALA	0	0.035	0.027	39.527	-0.002	-0.002	0.000	0.000	0.000
98	A	128	LYS	1	0.984	0.993	38.783	0.033	0.033	0.000	0.000	0.000
99	A	129	ILE	0	-0.012	-0.008	37.139	-0.003	-0.003	0.000	0.000	0.000
100	A	130	GLN	0	0.061	0.025	34.895	-0.004	-0.004	0.000	0.000	0.000
101	A	131	TYR	0	0.047	0.030	33.920	-0.003	-0.003	0.000	0.000	0.000
102	A	132	GLN	0	-0.018	-0.017	33.248	-0.004	-0.004	0.000	0.000	0.000
103	A	133	GLU	-1	-0.948	-0.972	31.759	-0.048	-0.048	0.000	0.000	0.000
104	A	134	ALA	0	-0.034	-0.026	29.590	-0.004	-0.004	0.000	0.000	0.000
105	A	135	LEU	0	0.005	-0.014	28.289	-0.006	-0.006	0.000	0.000	0.000
106	A	136	ALA	0	0.024	0.048	27.747	-0.008	-0.008	0.000	0.000	0.000
107	A	137	ASP	-1	-0.854	-0.945	24.985	-0.071	-0.071	0.000	0.000	0.000
108	A	138	PHE	0	-0.061	-0.052	23.589	-0.009	-0.009	0.000	0.000	0.000
109	A	139	ASP	-1	-0.769	-0.869	23.177	-0.112	-0.112	0.000	0.000	0.000
110	A	140	SER	0	-0.036	-0.007	21.618	-0.017	-0.017	0.000	0.000	0.000
111	A	141	PHE	0	-0.064	-0.041	18.508	-0.022	-0.022	0.000	0.000	0.000
112	A	142	LEU	0	0.000	-0.018	18.213	-0.025	-0.025	0.000	0.000	0.000
113	A	143	ASN	0	-0.015	0.000	18.542	-0.029	-0.029	0.000	0.000	0.000
114	A	144	LEU	0	-0.058	-0.014	13.620	-0.022	-0.022	0.000	0.000	0.000
115	A	145	LEU	0	-0.075	-0.032	13.569	-0.061	-0.061	0.000	0.000	0.000
116	A	146	PRO	0	-0.006	-0.011	10.583	-0.013	-0.013	0.000	0.000	0.000
117	A	147	NME	0	-0.008	0.016	12.704	-0.012	-0.012	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:ACE )