FMO DATABASE

FMODB ID: 1459Z

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	OptAll
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	-220019.30393
FMO2-HF: Nuclear repulsion	199647.8573
FMO2-HF: Total energy	-20371.44663
FMO2-MP2: Total energy	-20432.80595

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.
-12.927	-9.214	6.534	-5.499	-4.748	-0.048

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 : 0.071 / q_NPA : 0.036

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	-0.906	-0.938	3.616	-2.205	-0.041	0.005	-1.127	-1.042	0.005
4	A	15	ASP	-1	-0.730	-0.859	1.980	-17.138	-16.266	6.510	-4.103	-3.279	-0.054
5	A	16	ILE	0	-0.024	-0.011	3.273	1.708	2.385	0.019	-0.269	-0.427	0.001
6	A	17	LEU	0	-0.021	-0.003	5.454	1.342	1.342	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.883	-0.941	7.519	-0.781	-0.781	0.000	0.000	0.000	0.000
8	A	19	GLN	0	-0.056	-0.032	5.228	1.142	1.142	0.000	0.000	0.000	0.000
9	A	20	TRP	0	0.003	0.001	9.265	0.468	0.468	0.000	0.000	0.000	0.000
10	A	21	VAL	0	-0.001	-0.010	11.401	0.270	0.270	0.000	0.000	0.000	0.000
11	A	22	SER	0	-0.019	-0.021	11.959	0.244	0.244	0.000	0.000	0.000	0.000
12	A	23	GLY	0	-0.015	-0.008	13.281	0.139	0.139	0.000	0.000	0.000	0.000
13	A	24	ARG	1	0.800	0.886	15.046	0.701	0.701	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.952	0.969	16.980	0.500	0.500	0.000	0.000	0.000	0.000
15	A	26	LYS	1	0.864	0.923	17.835	0.431	0.431	0.000	0.000	0.000	0.000
16	A	27	LEU	0	0.042	0.019	19.059	0.061	0.061	0.000	0.000	0.000	0.000
17	A	28	GLU	-1	-0.791	-0.884	20.885	-0.419	-0.419	0.000	0.000	0.000	0.000
18	A	29	GLU	-1	-0.882	-0.918	22.147	-0.319	-0.319	0.000	0.000	0.000	0.000
19	A	30	LEU	0	0.019	0.009	21.792	0.038	0.038	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.817	-0.877	24.958	-0.268	-0.268	0.000	0.000	0.000	0.000
21	A	32	ARG	1	0.827	0.892	25.991	0.281	0.281	0.000	0.000	0.000	0.000
22	A	33	ASP	-1	-0.793	-0.877	27.940	-0.201	-0.201	0.000	0.000	0.000	0.000
23	A	34	LEU	0	0.011	0.004	29.172	0.022	0.022	0.000	0.000	0.000	0.000
24	A	35	ARG	1	0.801	0.876	28.269	0.261	0.261	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.840	0.918	31.733	0.197	0.197	0.000	0.000	0.000	0.000
26	A	37	LEU	0	0.003	0.006	33.141	0.012	0.012	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.983	0.981	32.399	0.197	0.197	0.000	0.000	0.000	0.000
28	A	39	LYS	1	0.972	0.991	36.787	0.155	0.155	0.000	0.000	0.000	0.000
29	A	40	LYS	1	0.964	0.995	38.407	0.122	0.122	0.000	0.000	0.000	0.000
30	A	41	ILE	0	0.005	-0.005	38.290	0.006	0.006	0.000	0.000	0.000	0.000
31	A	42	LYS	1	0.822	0.893	40.826	0.110	0.110	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.892	0.921	42.832	0.094	0.094	0.000	0.000	0.000	0.000
33	A	44	LEU	0	-0.014	-0.013	42.380	0.004	0.004	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-0.781	-0.874	44.030	-0.093	-0.093	0.000	0.000	0.000	0.000
35	A	46	GLU	-1	-0.837	-0.895	46.255	-0.095	-0.095	0.000	0.000	0.000	0.000
36	A	47	ASP	-1	-0.843	-0.894	48.304	-0.082	-0.082	0.000	0.000	0.000	0.000
37	A	48	ASN	0	-0.084	-0.042	48.554	0.007	0.007	0.000	0.000	0.000	0.000
38	A	49	PRO	0	0.077	0.036	50.358	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	50	TRP	0	0.007	0.007	49.936	0.000	0.000	0.000	0.000	0.000	0.000
40	A	51	LEU	0	0.009	-0.008	45.978	0.000	0.000	0.000	0.000	0.000	0.000
41	A	52	GLY	0	0.017	0.014	48.472	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	53	ASN	0	0.010	0.000	49.953	0.000	0.000	0.000	0.000	0.000	0.000
43	A	54	ILE	0	-0.020	0.001	47.182	0.001	0.001	0.000	0.000	0.000	0.000
44	A	55	LYS	1	0.804	0.872	43.971	0.096	0.096	0.000	0.000	0.000	0.000
45	A	56	GLY	0	0.042	0.028	47.149	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	57	ILE	0	-0.009	-0.005	49.913	0.001	0.001	0.000	0.000	0.000	0.000
47	A	58	ILE	0	-0.053	-0.027	43.474	0.001	0.001	0.000	0.000	0.000	0.000
48	A	59	GLY	0	-0.033	-0.023	45.885	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	60	LYS	1	0.899	0.953	46.742	0.067	0.067	0.000	0.000	0.000	0.000
50	A	61	TYR	0	-0.008	0.019	47.132	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)