FMO DATABASE

FMODB ID: YY9R2

Calculation Name: 1A92-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A92

Chain ID: A

ChEMBL ID:

UniProt ID: P25989

Base Structure: X-ray

Registration Date: 2023-03-13

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	50
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-220163.987576
FMO2-HF: Nuclear repulsion	199793.063933
FMO2-HF: Total energy	-20370.923643
FMO2-MP2: Total energy	-20432.314103

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:12:GLY)

Summations of interaction energy for fragment #1(A:12:GLY)

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.
-1.998	1.531	2.377	-2.581	-3.325	0.003

Interaction energy analysis for fragmet #1(A:12:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.104 / q_NPA : 0.051

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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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	14	GLU	-1	-0.907	-0.943	3.426	-2.922	-0.452	0.012	-1.293	-1.189	0.006
4	A	15	ASP	-1	-0.824	-0.911	2.097	-5.186	-4.669	2.363	-1.112	-1.768	-0.003
5	A	16	ILE	0	-0.037	-0.026	3.491	1.993	2.535	0.002	-0.176	-0.368	0.000
6	A	17	LEU	0	-0.025	-0.014	5.700	1.264	1.264	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.865	-0.926	7.295	-1.205	-1.205	0.000	0.000	0.000	0.000
8	A	19	GLN	0	-0.037	-0.015	5.730	1.161	1.161	0.000	0.000	0.000	0.000
9	A	20	TRP	0	-0.024	-0.010	9.696	0.420	0.420	0.000	0.000	0.000	0.000
10	A	21	VAL	0	-0.013	-0.020	11.601	0.254	0.254	0.000	0.000	0.000	0.000
11	A	22	SER	0	-0.006	-0.005	12.193	0.238	0.238	0.000	0.000	0.000	0.000
12	A	23	GLY	0	-0.003	0.001	13.691	0.133	0.133	0.000	0.000	0.000	0.000
13	A	24	ARG	1	0.939	0.970	15.547	0.711	0.711	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.968	1.001	17.168	0.501	0.501	0.000	0.000	0.000	0.000
15	A	26	LYS	1	0.969	0.985	18.187	0.424	0.424	0.000	0.000	0.000	0.000
16	A	27	LEU	0	-0.015	-0.013	19.524	0.054	0.054	0.000	0.000	0.000	0.000
17	A	28	GLU	-1	-0.877	-0.937	21.435	-0.364	-0.364	0.000	0.000	0.000	0.000
18	A	29	GLU	-1	-0.980	-0.995	22.310	-0.322	-0.322	0.000	0.000	0.000	0.000
19	A	30	LEU	0	0.009	0.007	22.298	0.035	0.035	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.915	-0.958	25.133	-0.291	-0.291	0.000	0.000	0.000	0.000
21	A	32	ARG	1	0.877	0.930	26.857	0.271	0.271	0.000	0.000	0.000	0.000
22	A	33	ASP	-1	-0.900	-0.967	28.305	-0.207	-0.207	0.000	0.000	0.000	0.000
23	A	34	LEU	0	0.001	0.003	29.273	0.022	0.022	0.000	0.000	0.000	0.000
24	A	35	ARG	1	0.931	0.977	28.642	0.246	0.246	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.901	0.949	31.648	0.199	0.199	0.000	0.000	0.000	0.000
26	A	37	LEU	0	0.024	0.013	33.827	0.012	0.012	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.987	0.985	33.079	0.184	0.184	0.000	0.000	0.000	0.000
28	A	39	LYS	1	0.954	0.983	37.320	0.147	0.147	0.000	0.000	0.000	0.000
29	A	40	LYS	1	0.961	0.993	38.646	0.123	0.123	0.000	0.000	0.000	0.000
30	A	41	ILE	0	-0.003	-0.005	38.876	0.006	0.006	0.000	0.000	0.000	0.000
31	A	42	LYS	1	0.880	0.930	41.394	0.108	0.108	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.931	0.974	43.310	0.095	0.095	0.000	0.000	0.000	0.000
33	A	44	LEU	0	0.002	-0.001	43.150	0.004	0.004	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-0.860	-0.929	43.940	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	46	GLU	-1	-0.896	-0.924	47.146	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	47	ASP	-1	-0.878	-0.945	49.028	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	48	ASN	0	-0.114	-0.062	48.943	0.006	0.006	0.000	0.000	0.000	0.000
38	A	49	PRO	0	0.110	0.043	50.919	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	50	TRP	0	0.016	0.020	50.316	0.000	0.000	0.000	0.000	0.000	0.000
40	A	51	LEU	0	0.009	-0.007	46.699	0.000	0.000	0.000	0.000	0.000	0.000
41	A	52	GLY	0	-0.014	-0.007	48.997	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	53	ASN	0	0.017	-0.001	50.724	0.000	0.000	0.000	0.000	0.000	0.000
43	A	54	ILE	0	-0.014	0.007	47.499	0.001	0.001	0.000	0.000	0.000	0.000
44	A	55	LYS	1	0.853	0.918	44.698	0.090	0.090	0.000	0.000	0.000	0.000
45	A	56	GLY	0	0.036	0.026	47.832	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	57	ILE	0	-0.007	0.000	50.191	0.001	0.001	0.000	0.000	0.000	0.000
47	A	58	ILE	0	-0.063	-0.031	43.922	0.001	0.001	0.000	0.000	0.000	0.000
48	A	59	GLY	0	-0.035	-0.025	46.245	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	60	LYS	1	0.907	0.960	47.127	0.062	0.062	0.000	0.000	0.000	0.000
50	A	61	TYR	0	0.002	0.017	47.336	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLY)