FMO DATABASE

FMODB ID: ZYM4N

Calculation Name: 2UV1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2UV1

Chain ID: A

ChEMBL ID:

UniProt ID: P03702

Base Structure: X-ray

Registration Date: 2023-06-21

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

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-474032.056825
FMO2-HF: Nuclear repulsion	441251.911199
FMO2-HF: Total energy	-32780.145626
FMO2-MP2: Total energy	-32873.822403

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:60:GLN)

Summations of interaction energy for fragment #1(A:60:GLN)

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.
-8.98	-4.862	1.687	-2.209	-3.595	0.006

Interaction energy analysis for fragmet #1(A:60:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.013

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	62	LEU	0	0.073	0.031	2.797	-5.127	-2.269	0.642	-1.466	-2.033	0.009
4	A	63	ALA	0	-0.010	0.004	2.471	-3.277	-2.302	1.044	-0.689	-1.330	-0.003
5	A	64	ARG	1	0.726	0.824	4.035	0.669	0.954	0.001	-0.054	-0.232	0.000
6	A	65	GLU	-1	-0.870	-0.953	5.915	2.291	2.291	0.000	0.000	0.000	0.000
7	A	66	GLU	-1	-0.971	-0.965	7.316	-0.179	-0.179	0.000	0.000	0.000	0.000
8	A	67	LYS	1	0.968	0.988	6.701	3.703	3.703	0.000	0.000	0.000	0.000
9	A	68	GLU	-1	-0.819	-0.902	9.990	-0.572	-0.572	0.000	0.000	0.000	0.000
10	A	69	ALA	0	-0.001	0.000	11.715	0.065	0.065	0.000	0.000	0.000	0.000
11	A	70	GLU	-1	-0.905	-0.954	12.347	-0.619	-0.619	0.000	0.000	0.000	0.000
12	A	71	LEU	0	-0.033	-0.016	14.104	0.023	0.023	0.000	0.000	0.000	0.000
13	A	72	ALA	0	0.015	-0.018	15.854	0.042	0.042	0.000	0.000	0.000	0.000
14	A	73	ASP	-1	-0.834	-0.911	17.338	-0.052	-0.052	0.000	0.000	0.000	0.000
15	A	74	ASP	-1	-0.994	-0.998	18.955	-0.391	-0.391	0.000	0.000	0.000	0.000
16	A	75	MET	0	-0.091	-0.046	17.544	0.041	0.041	0.000	0.000	0.000	0.000
17	A	76	GLU	-1	-0.865	-0.912	21.816	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	77	LYS	1	0.916	0.959	23.518	0.250	0.250	0.000	0.000	0.000	0.000
19	A	78	GLY	0	-0.056	-0.015	25.436	0.013	0.013	0.000	0.000	0.000	0.000
20	A	79	ILE	0	-0.039	-0.022	25.799	0.003	0.003	0.000	0.000	0.000	0.000
21	A	80	PRO	0	0.019	0.014	28.403	0.023	0.023	0.000	0.000	0.000	0.000
22	A	81	GLN	0	0.058	-0.001	30.687	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	82	HIS	0	0.046	0.023	33.101	0.005	0.005	0.000	0.000	0.000	0.000
24	A	83	LEU	0	-0.014	0.010	31.164	0.001	0.001	0.000	0.000	0.000	0.000
25	A	84	PHE	0	0.033	0.013	29.013	0.002	0.002	0.000	0.000	0.000	0.000
26	A	85	GLU	-1	-0.859	-0.918	35.128	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	86	SER	0	-0.041	-0.031	38.168	0.003	0.003	0.000	0.000	0.000	0.000
28	A	87	LEU	0	-0.009	0.007	34.587	0.003	0.003	0.000	0.000	0.000	0.000
29	A	88	CYS	0	-0.025	-0.032	37.779	0.005	0.005	0.000	0.000	0.000	0.000
30	A	89	ILE	0	-0.034	-0.026	40.438	0.006	0.006	0.000	0.000	0.000	0.000
31	A	90	ASP	-1	-0.913	-0.959	41.678	-0.080	-0.080	0.000	0.000	0.000	0.000
32	A	91	HIS	0	-0.094	-0.042	39.949	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	92	LEU	0	-0.003	-0.007	40.725	0.005	0.005	0.000	0.000	0.000	0.000
34	A	93	GLN	0	0.012	0.014	44.508	0.010	0.010	0.000	0.000	0.000	0.000
35	A	94	ARG	1	0.869	0.931	46.188	0.059	0.059	0.000	0.000	0.000	0.000
36	A	95	HIS	0	-0.074	-0.036	45.091	0.001	0.001	0.000	0.000	0.000	0.000
37	A	96	GLY	0	-0.003	0.010	48.168	0.004	0.004	0.000	0.000	0.000	0.000
38	A	97	ALA	0	0.006	0.023	45.755	0.004	0.004	0.000	0.000	0.000	0.000
39	A	98	SER	0	0.005	-0.004	47.670	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	99	LYS	1	1.067	1.021	46.468	0.051	0.051	0.000	0.000	0.000	0.000
41	A	100	LYS	1	0.979	0.980	46.501	0.013	0.013	0.000	0.000	0.000	0.000
42	A	101	SER	0	-0.080	-0.030	46.577	0.003	0.003	0.000	0.000	0.000	0.000
43	A	102	ILE	0	0.051	0.029	41.314	0.004	0.004	0.000	0.000	0.000	0.000
44	A	103	THR	0	0.019	0.006	42.090	0.000	0.000	0.000	0.000	0.000	0.000
45	A	104	ARG	1	0.900	0.962	43.095	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	105	ALA	0	-0.014	-0.003	40.071	0.004	0.004	0.000	0.000	0.000	0.000
47	A	106	PHE	0	0.052	0.005	35.226	0.004	0.004	0.000	0.000	0.000	0.000
48	A	107	ASP	-1	-0.882	-0.921	38.494	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	108	ASP	-1	-0.983	-0.998	41.084	0.000	0.000	0.000	0.000	0.000	0.000
50	A	109	ASP	-1	-0.988	-0.980	39.625	0.040	0.040	0.000	0.000	0.000	0.000
51	A	110	VAL	0	0.049	0.015	36.629	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	111	GLU	-1	-0.896	-0.941	35.442	0.085	0.085	0.000	0.000	0.000	0.000
53	A	112	PHE	0	-0.067	-0.041	34.642	0.003	0.003	0.000	0.000	0.000	0.000
54	A	113	GLN	0	-0.022	-0.029	34.277	0.004	0.004	0.000	0.000	0.000	0.000
55	A	114	GLU	-1	-0.921	-0.956	31.226	0.070	0.070	0.000	0.000	0.000	0.000
56	A	115	ARG	1	0.898	0.950	29.987	-0.102	-0.102	0.000	0.000	0.000	0.000
57	A	116	MET	0	-0.049	-0.011	30.141	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	117	ALA	0	-0.028	-0.029	27.916	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	118	GLU	-1	-0.916	-0.957	25.735	0.105	0.105	0.000	0.000	0.000	0.000
60	A	119	HIS	0	0.012	0.004	24.897	0.012	0.012	0.000	0.000	0.000	0.000
61	A	120	ILE	0	-0.019	-0.002	25.463	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	121	ARG	1	0.818	0.891	17.150	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	122	TYR	0	0.030	0.024	20.930	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	123	MET	0	-0.119	-0.060	21.010	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	124	VAL	0	-0.005	-0.005	20.175	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	125	GLU	-1	-0.825	-0.911	16.701	0.035	0.035	0.000	0.000	0.000	0.000
67	A	126	THR	0	-0.054	-0.024	16.270	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	127	ILE	0	-0.028	-0.029	17.348	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	128	ALA	0	0.005	0.014	14.851	-0.108	-0.108	0.000	0.000	0.000	0.000
70	A	129	HIS	0	-0.072	-0.027	11.398	-0.178	-0.178	0.000	0.000	0.000	0.000
71	A	130	HIS	0	-0.020	-0.029	12.897	-0.157	-0.157	0.000	0.000	0.000	0.000
72	A	131	GLN	0	-0.068	-0.017	15.110	0.045	0.045	0.000	0.000	0.000	0.000
73	A	132	VAL	0	0.017	-0.004	8.560	-0.233	-0.233	0.000	0.000	0.000	0.000
74	A	133	ASP	-1	-0.864	-0.905	10.665	-1.583	-1.583	0.000	0.000	0.000	0.000
75	A	134	ILE	0	-0.031	-0.015	11.947	-0.151	-0.151	0.000	0.000	0.000	0.000
76	A	135	ASP	-1	-0.952	-0.964	11.372	-1.575	-1.575	0.000	0.000	0.000	0.000
77	A	136	SER	0	-0.147	-0.067	7.934	-0.715	-0.715	0.000	0.000	0.000	0.000
78	A	137	GLU	-1	-1.054	-1.013	9.529	-1.207	-1.207	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:60:GLN)