FMO DATABASE

FMODB ID: K3783

Calculation Name: 3UTK-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UTK

Chain ID: A

ChEMBL ID:

UniProt ID: Q01567

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	96
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-666171.536967
FMO2-HF: Nuclear repulsion	628926.237495
FMO2-HF: Total energy	-37245.299472
FMO2-MP2: Total energy	-37352.651367

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:37:ACE )

Summations of interaction energy for fragment #1(A:37: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.
1.656	2.345	-0.005	-0.261	-0.423	0

Interaction energy analysis for fragmet #1(A:37:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.003

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	39	PRO	0	0.022	0.027	3.838	1.338	2.027	-0.005	-0.261	-0.423
4	A	40	ALA	0	0.051	0.009	6.687	-0.016	-0.016	0.000	0.000	0.000
5	A	41	ASN	0	0.007	0.000	9.565	0.055	0.055	0.000	0.000	0.000
6	A	42	GLU	-1	-0.893	-0.957	8.010	-1.383	-1.383	0.000	0.000	0.000
7	A	43	GLN	0	-0.004	0.004	5.601	0.361	0.361	0.000	0.000	0.000
8	A	44	ILE	0	0.018	0.014	10.121	0.090	0.090	0.000	0.000	0.000
9	A	45	SER	0	-0.001	-0.009	13.702	0.068	0.068	0.000	0.000	0.000
10	A	46	GLN	0	-0.029	-0.008	9.287	0.078	0.078	0.000	0.000	0.000
11	A	47	LEU	0	-0.005	0.001	12.989	0.059	0.059	0.000	0.000	0.000
12	A	48	ALA	0	0.023	0.013	15.496	0.041	0.041	0.000	0.000	0.000
13	A	49	SER	0	-0.010	-0.004	17.170	0.043	0.043	0.000	0.000	0.000
14	A	50	LEU	0	0.018	0.019	15.428	0.025	0.025	0.000	0.000	0.000
15	A	51	VAL	0	0.001	-0.002	19.246	0.029	0.029	0.000	0.000	0.000
16	A	52	ALA	0	0.000	0.004	21.634	0.019	0.019	0.000	0.000	0.000
17	A	53	ALA	0	0.023	0.008	22.261	0.017	0.017	0.000	0.000	0.000
18	A	54	SER	0	-0.009	-0.015	22.545	0.017	0.017	0.000	0.000	0.000
19	A	55	LYS	1	0.826	0.918	25.105	0.105	0.105	0.000	0.000	0.000
20	A	56	TYR	0	0.029	-0.006	27.052	0.011	0.011	0.000	0.000	0.000
21	A	57	LEU	0	-0.024	-0.022	26.270	0.009	0.009	0.000	0.000	0.000
22	A	58	ARG	1	0.825	0.919	29.183	0.087	0.087	0.000	0.000	0.000
23	A	59	VAL	0	-0.063	-0.031	31.409	0.006	0.006	0.000	0.000	0.000
24	A	60	GLN	0	-0.031	-0.016	32.245	0.007	0.007	0.000	0.000	0.000
25	A	115	CYS	0	-0.109	-0.048	28.906	-0.005	-0.005	0.000	0.000	0.000
26	A	62	GLU	-1	-0.890	-0.934	33.907	-0.057	-0.057	0.000	0.000	0.000
27	A	63	ARG	1	0.792	0.888	29.146	0.082	0.082	0.000	0.000	0.000
28	A	64	SER	0	-0.006	-0.023	32.490	-0.003	-0.003	0.000	0.000	0.000
29	A	65	ASP	-1	-0.818	-0.885	31.729	-0.065	-0.065	0.000	0.000	0.000
30	A	66	LEU	0	-0.057	-0.027	27.356	-0.002	-0.002	0.000	0.000	0.000
31	A	67	PRO	0	0.021	0.017	27.509	0.004	0.004	0.000	0.000	0.000
32	A	68	ASP	-1	-0.814	-0.917	29.575	-0.068	-0.068	0.000	0.000	0.000
33	A	69	ASP	-1	-0.753	-0.899	27.129	-0.093	-0.093	0.000	0.000	0.000
34	A	70	GLY	0	-0.001	0.011	25.700	-0.008	-0.008	0.000	0.000	0.000
35	A	71	THR	0	-0.011	-0.012	25.305	-0.001	-0.001	0.000	0.000	0.000
36	A	72	ILE	0	-0.004	0.005	22.659	-0.006	-0.006	0.000	0.000	0.000
37	A	73	LEU	0	0.006	-0.004	21.110	-0.014	-0.014	0.000	0.000	0.000
38	A	74	LYS	1	0.958	0.980	20.337	0.042	0.042	0.000	0.000	0.000
39	A	75	THR	0	0.004	0.003	19.857	0.005	0.005	0.000	0.000	0.000
40	A	76	ALA	0	-0.004	-0.003	17.095	-0.009	-0.009	0.000	0.000	0.000
41	A	77	VAL	0	-0.009	-0.005	15.719	-0.023	-0.023	0.000	0.000	0.000
42	A	78	ASN	0	0.023	0.007	15.707	0.006	0.006	0.000	0.000	0.000
43	A	79	VAL	0	0.018	0.013	13.125	0.010	0.010	0.000	0.000	0.000
44	A	80	ALA	0	-0.011	-0.006	11.541	-0.017	-0.017	0.000	0.000	0.000
45	A	81	VAL	0	0.004	0.001	11.170	0.019	0.019	0.000	0.000	0.000
46	A	82	GLN	0	-0.042	-0.019	12.632	0.029	0.029	0.000	0.000	0.000
47	A	83	LYS	1	0.860	0.947	7.885	0.518	0.518	0.000	0.000	0.000
48	A	84	GLY	0	-0.006	0.008	7.694	0.054	0.054	0.000	0.000	0.000
49	A	85	TRP	0	-0.062	-0.036	5.330	0.019	0.019	0.000	0.000	0.000
50	A	86	ASP	-1	-0.818	-0.918	8.973	0.050	0.050	0.000	0.000	0.000
51	A	87	THR	0	-0.043	-0.027	11.475	-0.059	-0.059	0.000	0.000	0.000
52	A	88	GLY	0	0.024	0.016	14.499	0.000	0.000	0.000	0.000	0.000
53	A	89	ARG	1	0.880	0.938	11.089	0.122	0.122	0.000	0.000	0.000
54	A	90	TYR	0	0.050	0.004	10.304	-0.017	-0.017	0.000	0.000	0.000
55	A	91	GLN	0	0.033	0.012	16.394	-0.017	-0.017	0.000	0.000	0.000
56	A	92	SER	0	-0.025	0.000	18.360	0.008	0.008	0.000	0.000	0.000
57	A	93	LEU	0	0.026	0.020	17.060	-0.014	-0.014	0.000	0.000	0.000
58	A	94	PRO	0	0.027	0.012	19.689	-0.005	-0.005	0.000	0.000	0.000
59	A	95	GLN	0	0.020	0.002	23.256	0.005	0.005	0.000	0.000	0.000
60	A	96	LEU	0	-0.014	0.004	18.178	0.001	0.001	0.000	0.000	0.000
61	A	97	SER	0	0.019	-0.020	21.124	-0.010	-0.010	0.000	0.000	0.000
62	A	98	GLU	-1	-0.798	-0.884	22.686	-0.097	-0.097	0.000	0.000	0.000
63	A	99	ASN	0	0.005	0.001	24.623	0.013	0.013	0.000	0.000	0.000
64	A	100	LEU	0	0.008	0.002	19.555	0.002	0.002	0.000	0.000	0.000
65	A	101	TYR	0	0.029	0.024	24.271	0.005	0.005	0.000	0.000	0.000
66	A	102	GLN	0	-0.038	-0.034	26.830	0.008	0.008	0.000	0.000	0.000
67	A	103	GLY	0	-0.032	-0.012	27.006	0.005	0.005	0.000	0.000	0.000
68	A	104	LEU	0	-0.005	-0.005	24.616	0.004	0.004	0.000	0.000	0.000
69	A	105	LEU	0	-0.088	-0.034	28.056	0.007	0.007	0.000	0.000	0.000
70	A	106	LYS	1	0.887	0.938	30.992	0.088	0.088	0.000	0.000	0.000
71	A	107	ASP	-1	-0.847	-0.898	27.566	-0.127	-0.127	0.000	0.000	0.000
72	A	108	GLY	0	0.003	0.006	30.391	0.000	0.000	0.000	0.000	0.000
73	A	109	THR	0	-0.055	-0.027	29.397	0.005	0.005	0.000	0.000	0.000
74	A	110	PRO	0	-0.018	-0.009	31.993	0.002	0.002	0.000	0.000	0.000
75	A	111	LYS	1	1.024	1.008	33.394	0.064	0.064	0.000	0.000	0.000
76	A	112	ALA	0	0.009	0.003	33.448	-0.003	-0.003	0.000	0.000	0.000
77	A	113	THR	0	0.005	0.003	30.885	0.001	0.001	0.000	0.000	0.000
78	A	114	GLN	0	0.049	0.029	25.997	-0.004	-0.004	0.000	0.000	0.000
79	A	116	SER	0	-0.023	-0.003	30.312	-0.002	-0.002	0.000	0.000	0.000
80	A	117	SER	0	-0.014	-0.006	25.970	-0.003	-0.003	0.000	0.000	0.000
81	A	118	PHE	0	0.054	0.002	23.089	-0.006	-0.006	0.000	0.000	0.000
82	A	119	ASN	0	0.019	0.006	25.900	-0.004	-0.004	0.000	0.000	0.000
83	A	120	ARG	1	0.910	0.977	24.675	0.122	0.122	0.000	0.000	0.000
84	A	121	THR	0	-0.059	-0.033	21.748	-0.004	-0.004	0.000	0.000	0.000
85	A	122	MET	0	0.014	0.011	21.373	-0.020	-0.020	0.000	0.000	0.000
86	A	123	THR	0	0.021	0.016	22.658	-0.001	-0.001	0.000	0.000	0.000
87	A	124	PRO	0	0.042	0.024	18.884	0.006	0.006	0.000	0.000	0.000
88	A	125	PHE	0	0.009	0.003	17.845	0.002	0.002	0.000	0.000	0.000
89	A	126	LEU	0	-0.010	-0.021	20.366	0.011	0.011	0.000	0.000	0.000
90	A	127	ASP	-1	-0.909	-0.954	22.735	-0.068	-0.068	0.000	0.000	0.000
91	A	128	ALA	0	-0.027	-0.016	19.720	0.011	0.011	0.000	0.000	0.000
92	A	129	MET	0	0.016	0.014	21.722	0.012	0.012	0.000	0.000	0.000
93	A	130	ARG	1	0.942	0.979	24.202	0.063	0.063	0.000	0.000	0.000
94	A	131	THR	0	-0.105	-0.050	22.996	0.007	0.007	0.000	0.000	0.000
95	A	132	VAL	0	-0.048	-0.019	22.499	0.006	0.006	0.000	0.000	0.000
96	A	133	NME	0	-0.016	0.005	25.466	0.004	0.004	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:ACE )