FMO DATABASE

FMODB ID: 2KZ3R

Calculation Name: 1UV7-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UV7

Chain ID: A

ChEMBL ID:

UniProt ID: P41851

Base Structure: X-ray

Registration Date: 2021-09-06

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	82
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-547252.147311
FMO2-HF: Nuclear repulsion	515188.974118
FMO2-HF: Total energy	-32063.173193
FMO2-MP2: Total energy	-32157.702186

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:85:ACE )

Summations of interaction energy for fragment #1(A:85: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.
0.409	2.874	0.289	-1.136	-1.621	-0.005

Interaction energy analysis for fragmet #1(A:85:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.008

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	87	PRO	0	-0.006	0.023	3.195	0.148	1.497	0.157	-0.704	-0.803	-0.001
4	A	88	LEU	0	0.090	0.042	5.775	-0.087	-0.087	0.000	0.000	0.000	0.000
5	A	89	ASN	0	0.061	0.010	8.415	-0.024	-0.024	0.000	0.000	0.000	0.000
6	A	90	GLN	0	0.003	-0.002	3.041	-0.328	0.732	0.132	-0.429	-0.764	-0.004
7	A	91	VAL	0	0.028	0.038	5.687	0.065	0.065	0.000	0.000	0.000	0.000
8	A	92	ILE	0	0.036	0.016	7.036	0.167	0.167	0.000	0.000	0.000	0.000
9	A	93	THR	0	-0.022	-0.016	8.844	0.091	0.091	0.000	0.000	0.000	0.000
10	A	94	ASN	0	0.032	-0.002	4.580	0.126	0.182	0.000	-0.003	-0.054	0.000
11	A	95	SER	0	-0.004	0.015	8.979	0.027	0.027	0.000	0.000	0.000	0.000
12	A	96	THR	0	-0.015	-0.015	11.596	0.036	0.036	0.000	0.000	0.000	0.000
13	A	97	ARG	1	0.939	0.967	8.427	-0.214	-0.214	0.000	0.000	0.000	0.000
14	A	98	GLN	0	-0.022	0.004	12.246	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	99	PHE	0	-0.024	-0.017	14.308	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	100	ASN	0	-0.021	-0.002	16.943	0.011	0.011	0.000	0.000	0.000	0.000
17	A	101	ILE	0	-0.024	0.000	17.121	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	102	GLU	-1	-0.909	-0.951	17.828	0.020	0.020	0.000	0.000	0.000	0.000
19	A	103	LEU	0	-0.042	-0.025	14.041	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	104	ILE	0	-0.018	0.004	18.244	0.015	0.015	0.000	0.000	0.000	0.000
21	A	105	ARG	1	0.942	0.968	18.395	0.010	0.010	0.000	0.000	0.000	0.000
22	A	106	VAL	0	0.013	0.015	13.034	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	107	GLN	0	-0.043	-0.035	16.355	0.017	0.017	0.000	0.000	0.000	0.000
24	A	108	PRO	0	0.042	-0.003	13.167	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	109	ARG	1	0.891	0.952	15.180	0.083	0.083	0.000	0.000	0.000	0.000
26	A	110	GLY	0	0.028	0.035	14.618	0.002	0.002	0.000	0.000	0.000	0.000
27	A	111	GLU	-1	-0.860	-0.944	13.492	-0.286	-0.286	0.000	0.000	0.000	0.000
28	A	112	MET	0	-0.011	0.011	15.005	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	113	MET	0	-0.029	-0.001	11.720	0.027	0.027	0.000	0.000	0.000	0.000
30	A	114	GLN	0	-0.009	0.003	15.886	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	115	VAL	0	-0.012	-0.013	15.821	0.009	0.009	0.000	0.000	0.000	0.000
32	A	116	TRP	0	-0.003	-0.006	18.457	0.000	0.000	0.000	0.000	0.000	0.000
33	A	117	ILE	0	0.017	-0.009	18.739	0.006	0.006	0.000	0.000	0.000	0.000
34	A	118	GLN	0	0.063	0.026	21.366	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	119	PRO	0	-0.024	-0.006	24.147	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	120	LEU	0	0.038	0.027	22.079	0.003	0.003	0.000	0.000	0.000	0.000
37	A	121	PRO	0	0.029	0.010	25.771	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	122	PHE	0	0.054	0.020	25.973	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	123	SER	0	0.019	0.007	26.037	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	124	GLN	0	0.008	-0.001	20.738	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	125	LEU	0	0.027	0.015	21.339	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	126	VAL	0	-0.006	-0.006	21.401	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	127	SER	0	0.015	0.005	21.082	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	128	TRP	0	-0.033	-0.014	14.098	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	129	ILE	0	0.017	-0.005	16.944	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	130	ALA	0	0.019	0.025	18.295	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	131	TYR	0	0.025	0.000	11.107	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	132	LEU	0	-0.025	-0.017	12.254	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	133	GLN	0	-0.002	-0.002	14.445	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	134	GLU	-1	-0.982	-0.981	17.071	-0.191	-0.191	0.000	0.000	0.000	0.000
51	A	135	ARG	1	0.873	0.931	12.814	0.231	0.231	0.000	0.000	0.000	0.000
52	A	136	GLN	0	-0.064	-0.035	8.287	-0.319	-0.319	0.000	0.000	0.000	0.000
53	A	137	GLY	0	0.018	0.032	11.614	-0.072	-0.072	0.000	0.000	0.000	0.000
54	A	138	VAL	0	-0.088	-0.047	11.624	0.009	0.009	0.000	0.000	0.000	0.000
55	A	139	SER	0	0.037	0.015	14.558	0.041	0.041	0.000	0.000	0.000	0.000
56	A	140	VAL	0	-0.013	-0.012	18.067	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	141	ASP	-1	-0.968	-0.975	20.403	-0.134	-0.134	0.000	0.000	0.000	0.000
58	A	142	ALA	0	-0.001	-0.008	22.093	0.015	0.015	0.000	0.000	0.000	0.000
59	A	143	ILE	0	-0.030	-0.025	23.094	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	144	ASP	-1	-0.952	-0.966	25.269	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	145	ILE	0	-0.012	-0.010	26.011	0.001	0.001	0.000	0.000	0.000	0.000
62	A	146	ASP	-1	-0.820	-0.908	29.070	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	147	ARG	1	0.917	0.948	31.450	0.036	0.036	0.000	0.000	0.000	0.000
64	A	148	GLY	0	0.071	0.038	32.521	0.001	0.001	0.000	0.000	0.000	0.000
65	A	149	LYS	1	0.785	0.879	33.300	0.023	0.023	0.000	0.000	0.000	0.000
66	A	150	VAL	0	0.052	0.008	34.256	0.001	0.001	0.000	0.000	0.000	0.000
67	A	151	ASN	0	-0.014	0.000	36.177	0.000	0.000	0.000	0.000	0.000	0.000
68	A	152	GLY	0	0.007	0.020	33.558	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	153	VAL	0	-0.053	-0.031	28.960	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	154	VAL	0	-0.030	-0.018	27.316	0.000	0.000	0.000	0.000	0.000	0.000
71	A	155	GLU	-1	-0.829	-0.898	27.930	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	156	VAL	0	-0.012	-0.007	22.843	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	157	LYS	1	0.940	0.976	25.753	0.037	0.037	0.000	0.000	0.000	0.000
74	A	158	ARG	1	0.925	0.957	24.848	0.064	0.064	0.000	0.000	0.000	0.000
75	A	159	LEU	0	0.048	0.026	19.032	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	160	GLN	0	-0.051	-0.020	19.523	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	161	LEU	0	0.020	0.017	14.927	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	162	LYS	1	1.012	0.988	16.092	0.196	0.196	0.000	0.000	0.000	0.000
79	A	163	ARG	1	0.904	0.941	7.163	1.101	1.101	0.000	0.000	0.000	0.000
80	A	164	GLY	0	-0.005	0.008	14.382	0.004	0.004	0.000	0.000	0.000	0.000
81	A	165	GLY	0	-0.036	-0.005	13.865	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	166	NME	0	-0.005	-0.002	14.821	0.031	0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:85:ACE )