FMO DATABASE

FMODB ID: K3763

Calculation Name: 3UCS-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UCS

Chain ID: A

ChEMBL ID:

UniProt ID: P36659

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	101
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-654360.81065
FMO2-HF: Nuclear repulsion	615200.85348
FMO2-HF: Total energy	-39159.95717
FMO2-MP2: Total energy	-39275.520258

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.
1.043	2.441	-0.006	-0.711	-0.681	-0.002

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 : 0.015 / q_NPA : -0.004

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	3	THR	0	-0.037	-0.008	3.843	0.168	1.566	-0.006	-0.711	-0.681	-0.002
4	A	4	VAL	0	0.023	0.013	5.536	0.320	0.320	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.005	0.006	7.612	0.009	0.009	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.025	-0.011	10.492	0.048	0.048	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.004	0.007	12.080	0.002	0.002	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.046	-0.026	14.770	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.087	0.040	18.217	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.086	0.030	20.961	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.014	-0.003	23.796	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.854	-0.918	21.582	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.016	-0.011	22.558	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.031	0.001	24.289	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.024	-0.004	26.893	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.811	0.896	20.202	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.036	-0.044	26.432	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.028	-0.003	29.103	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.035	-0.007	30.012	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.049	0.020	30.468	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.783	-0.917	28.087	0.051	0.051	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.962	-0.955	29.656	0.044	0.044	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.835	-0.920	31.879	0.032	0.032	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.037	-0.016	26.235	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.025	-0.026	27.312	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.891	-0.948	28.455	0.048	0.048	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.001	-0.015	26.712	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.042	-0.016	23.426	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.028	-0.004	25.811	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.079	-0.042	28.305	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.022	-0.002	25.296	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.081	-0.018	25.364	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.037	-0.022	21.940	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.909	-0.960	18.785	0.149	0.149	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.057	-0.017	18.290	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	HIS	0	-0.033	-0.070	11.487	0.068	0.068	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.053	-0.029	11.723	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.020	0.016	15.783	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.009	-0.020	18.856	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.025	0.010	16.694	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.902	-0.949	18.837	0.140	0.140	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.083	-0.041	19.279	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	TRP	0	0.002	0.006	18.461	0.013	0.013	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.026	-0.018	14.526	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.030	0.019	16.744	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.686	-0.776	14.466	0.074	0.074	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.927	-0.984	16.524	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.077	-0.074	17.512	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.061	0.020	19.461	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.006	0.006	21.384	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.047	-0.014	22.426	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.033	-0.014	22.084	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.044	0.020	25.481	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.013	0.006	27.296	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.790	0.888	28.568	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.031	0.018	29.855	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.041	0.023	31.543	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.877	0.945	29.867	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.031	0.018	34.522	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.961	0.991	35.756	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.039	-0.020	37.248	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-1.010	-0.993	38.884	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.063	-0.056	39.370	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.963	-0.966	41.145	0.015	0.015	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.077	-0.029	38.696	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.853	-0.938	38.574	0.030	0.030	0.000	0.000	0.000	0.000
67	A	67	TRP	0	-0.002	-0.036	32.951	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.039	0.026	34.156	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.004	0.005	35.479	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.030	-0.007	32.770	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.048	0.014	31.199	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.013	-0.007	32.399	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.021	0.005	34.825	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.011	-0.009	30.374	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.027	0.028	30.803	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.021	-0.019	32.033	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.006	0.000	34.510	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.860	-0.913	29.043	0.016	0.016	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.790	-0.867	32.086	0.016	0.016	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.025	-0.014	34.144	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.032	0.017	33.033	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.755	0.836	31.656	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.034	0.017	33.835	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.006	0.000	37.473	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.923	0.955	30.573	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.933	-0.960	36.349	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.022	0.029	37.663	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.911	0.931	39.159	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.003	0.001	35.363	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.021	-0.011	39.589	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.028	0.016	42.484	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.010	-0.015	39.403	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.903	0.955	37.010	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.034	0.028	44.230	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.008	0.006	46.858	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.939	0.970	40.813	0.013	0.013	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.034	-0.018	47.263	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.001	-0.013	49.583	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.038	0.003	50.056	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.082	-0.041	47.445	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	NME	0	0.021	0.020	51.970	0.000	0.000	0.000	0.000	0.000	0.000

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