FMO DATABASE

FMODB ID: VQ941

Calculation Name: 1UOY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UOY

Chain ID: A

ChEMBL ID:

UniProt ID: P83799

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	60
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-326821.398424
FMO2-HF: Nuclear repulsion	301491.812772
FMO2-HF: Total energy	-25329.585653
FMO2-MP2: Total energy	-25396.126189

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:ASP)

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

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.
-161.729	-167.338	42.516	-19.38	-17.53	0.091

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.874 / q_NPA : -0.912

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	CYS	0	-0.088	-0.043	3.021	2.060	4.771	0.405	-1.598	-1.519	0.002
4	A	4	GLY	0	0.041	0.037	5.547	-0.261	-0.261	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.002	-0.017	6.943	-1.958	-1.958	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.033	0.020	10.635	0.024	0.024	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.033	-0.003	9.051	-0.084	-0.084	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.001	-0.016	11.190	-0.335	-0.335	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.015	-0.008	10.032	2.003	2.003	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.749	-0.814	10.435	20.872	20.872	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.022	-0.014	8.833	-0.552	-0.552	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.817	0.904	4.117	-30.574	-30.403	-0.001	-0.059	-0.111	0.000
13	A	13	ARG	1	0.935	0.941	2.614	-46.248	-44.931	0.306	-0.465	-1.158	0.000
14	A	14	THR	0	0.070	0.023	4.083	5.288	5.530	0.000	-0.057	-0.184	0.000
15	A	15	ASN	0	-0.048	-0.024	6.671	0.467	0.467	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.053	-0.038	1.688	-18.204	-33.326	36.363	-12.966	-8.275	0.065
17	A	17	GLY	0	-0.015	-0.004	2.416	-18.841	-16.702	1.170	-1.279	-2.030	0.018
18	A	18	CYS	0	-0.123	-0.020	2.468	9.703	10.349	2.476	-1.219	-1.904	-0.012
19	A	19	LYS	1	0.974	0.973	5.131	-42.097	-42.046	-0.001	-0.004	-0.047	0.000
20	A	20	ALA	0	0.130	0.054	8.192	-0.700	-0.700	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.000	0.008	11.480	-1.212	-1.212	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.043	-0.041	7.111	-1.506	-1.506	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.003	0.014	10.984	-1.109	-1.109	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.903	-0.948	12.685	18.001	18.001	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.863	0.937	11.575	-20.803	-20.803	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.022	-0.019	11.578	1.057	1.057	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.045	-0.031	8.451	-0.263	-0.263	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.017	0.022	10.523	-1.193	-1.193	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.103	0.055	8.340	2.452	2.452	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.823	-0.887	9.409	19.797	19.797	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.719	0.825	12.387	-20.238	-20.238	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.006	-0.023	14.230	-1.014	-1.014	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.078	0.062	13.640	-0.787	-0.787	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.016	-0.010	12.525	1.077	1.077	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.039	-0.026	7.059	0.261	0.261	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.750	-0.863	10.211	18.610	18.610	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.892	0.933	9.178	-21.176	-21.176	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.032	0.014	10.938	1.096	1.096	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.032	-0.010	8.894	0.412	0.412	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.954	0.957	6.006	-38.086	-38.086	0.000	0.000	0.000	0.000
41	A	43	TRP	0	-0.042	-0.009	2.434	-17.091	-14.855	1.798	-1.733	-2.302	0.018
42	A	44	THR	0	0.024	0.003	6.401	-0.281	-0.281	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.894	-0.959	9.987	19.973	19.973	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.042	-0.028	12.200	-0.910	-0.910	0.000	0.000	0.000	0.000
45	A	47	GLN	0	-0.035	-0.027	14.981	-1.561	-1.561	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.809	-0.890	15.715	16.241	16.241	0.000	0.000	0.000	0.000
47	A	64	CYS	0	-0.102	-0.027	17.172	-0.622	-0.622	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.077	0.061	18.812	-0.836	-0.836	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.051	-0.031	19.835	0.200	0.200	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.022	-0.003	17.372	0.285	0.285	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.043	-0.037	18.393	0.065	0.065	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.906	0.943	16.111	-13.337	-13.337	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.074	0.033	14.886	-0.211	-0.211	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.043	-0.020	14.998	-0.336	-0.336	0.000	0.000	0.000	0.000
55	A	58	SER	0	0.018	-0.004	12.312	0.857	0.857	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.056	-0.036	12.242	1.909	1.909	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.032	0.032	12.841	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	61	GLY	0	-0.004	-0.006	13.763	-0.713	-0.713	0.000	0.000	0.000	0.000
59	A	62	ALA	0	-0.033	-0.025	13.431	-0.714	-0.714	0.000	0.000	0.000	0.000
60	A	63	THR	0	0.019	0.021	15.418	-0.504	-0.504	0.000	0.000	0.000	0.000

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