FMO DATABASE

FMODB ID: YV422

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

Total energy (hartree)

FMO2-HF: Electronic energy	-326930.505619
FMO2-HF: Nuclear repulsion	301601.068859
FMO2-HF: Total energy	-25329.43676
FMO2-MP2: Total energy	-25396.000451

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.
-134.421	-131.587	19.623	-10.688	-11.764	0.001

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 : -0.932 / q_NPA : -0.961

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	-0.092	-0.048	2.739	2.119	4.932	0.820	-1.928	-1.704	0.001
4	A	4	GLY	0	0.039	0.029	5.417	-0.131	-0.131	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.008	-0.018	6.772	-2.155	-2.155	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.035	0.019	10.486	0.051	0.051	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.044	-0.008	8.806	-0.627	-0.627	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.006	-0.011	10.941	-0.336	-0.336	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.007	-0.013	10.032	2.023	2.023	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.735	-0.839	10.435	21.010	21.010	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.016	-0.006	8.835	-0.267	-0.267	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.849	0.927	4.232	-31.935	-31.690	0.000	-0.090	-0.154	0.000
13	A	13	ARG	1	0.953	0.964	2.547	-46.588	-45.266	0.350	-0.501	-1.171	0.002
14	A	14	THR	0	0.081	0.040	4.097	4.082	4.360	0.000	-0.114	-0.163	0.000
15	A	15	ASN	0	-0.025	-0.013	6.649	1.003	1.003	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.027	-0.001	1.810	-0.319	-6.657	15.596	-4.939	-4.318	-0.009
17	A	17	GLY	0	-0.012	-0.014	3.210	-11.781	-9.956	0.080	-0.897	-1.008	0.007
18	A	18	CYS	0	-0.125	-0.025	2.498	9.372	9.999	2.403	-1.175	-1.855	-0.010
19	A	19	LYS	1	0.973	0.973	5.135	-43.946	-43.895	-0.001	-0.005	-0.044	0.000
20	A	20	ALA	0	0.127	0.050	8.156	-0.734	-0.734	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.001	0.007	11.464	-1.180	-1.180	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.046	-0.043	6.943	-1.417	-1.417	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.000	0.011	10.984	-1.066	-1.066	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.913	-0.951	12.795	17.532	17.532	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.862	0.946	11.622	-20.960	-20.960	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.013	-0.016	11.726	1.073	1.073	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.054	-0.033	8.604	-0.099	-0.099	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.034	0.017	10.686	-1.233	-1.233	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.095	0.049	8.446	2.454	2.454	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.821	-0.891	9.375	19.205	19.205	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.727	0.843	12.323	-20.133	-20.133	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.005	-0.014	14.195	-0.952	-0.952	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.080	0.067	13.727	-0.777	-0.777	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.026	-0.018	12.641	1.092	1.092	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.050	-0.027	7.296	0.208	0.208	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.817	-0.916	10.321	18.386	18.386	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.989	0.995	9.257	-20.498	-20.498	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.035	0.015	10.934	0.942	0.942	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.030	-0.009	8.929	0.379	0.379	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.957	0.960	6.366	-34.881	-34.881	0.000	0.000	0.000	0.000
41	A	43	TRP	0	-0.036	0.000	2.624	-11.817	-9.806	0.375	-1.039	-1.347	0.010
42	A	44	THR	0	0.014	-0.001	6.448	-0.321	-0.321	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.877	-0.955	10.024	18.940	18.940	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.048	-0.030	12.262	-0.853	-0.853	0.000	0.000	0.000	0.000
45	A	47	GLN	0	-0.026	-0.029	15.077	-1.659	-1.659	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.799	-0.883	15.808	16.372	16.372	0.000	0.000	0.000	0.000
47	A	64	CYS	0	-0.125	-0.035	17.276	-0.588	-0.588	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.065	0.057	18.864	-0.821	-0.821	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.045	-0.031	19.801	0.181	0.181	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.025	0.001	17.424	0.270	0.270	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.046	-0.041	18.325	0.120	0.120	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.924	0.947	16.281	-13.219	-13.219	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.064	0.025	15.062	-0.238	-0.238	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.033	-0.011	15.176	-0.278	-0.278	0.000	0.000	0.000	0.000
55	A	58	SER	0	0.007	-0.012	12.343	0.789	0.789	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.061	-0.037	12.291	1.810	1.810	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.029	0.031	13.021	-0.113	-0.113	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.002	-0.003	13.941	-0.683	-0.683	0.000	0.000	0.000	0.000
59	A	62	ALA	0	-0.028	-0.023	13.585	-0.688	-0.688	0.000	0.000	0.000	0.000
60	A	63	THR	0	0.018	0.022	15.587	-0.541	-0.541	0.000	0.000	0.000	0.000

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