FMO DATABASE

FMODB ID: 7Y91K

Calculation Name: 2AIH-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AIH

Chain ID: A

ChEMBL ID:

UniProt ID: Q8W4Y8

Base Structure: SolutionNMR

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	60
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-359098.143321
FMO2-HF: Nuclear repulsion	329168.188902
FMO2-HF: Total energy	-29929.954419
FMO2-MP2: Total energy	-30003.96285

3D Structure Molmil

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:GLY)

Summations of interaction energy for fragment #1(A:1: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.
13.731	15.621	-0.028	-0.599	-1.264	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.808 / q_NPA : 0.887

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	ASP	-1	-0.896	-0.944	3.759	-42.547	-40.761	-0.027	-0.582	-1.178	-0.004
4	A	4	VAL	0	-0.012	0.005	4.420	6.435	6.539	-0.001	-0.017	-0.086	0.000
5	A	5	LYS	1	0.982	0.979	6.361	25.656	25.656	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.020	-0.011	8.178	0.714	0.714	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.017	0.004	10.171	2.230	2.230	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.187	-0.104	11.986	-3.811	-3.811	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.071	-0.022	14.655	0.939	0.939	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.737	-0.862	17.136	-17.283	-17.283	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.005	0.000	19.896	0.689	0.689	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.006	-0.009	12.485	1.702	1.702	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.005	0.008	19.830	0.579	0.579	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.083	-0.022	17.944	0.117	0.117	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.011	-0.036	22.018	0.643	0.643	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.935	0.963	24.892	11.094	11.094	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.000	-0.005	26.005	0.641	0.641	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.010	0.005	26.094	-0.804	-0.804	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.056	0.032	22.861	0.389	0.389	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.014	0.014	20.667	0.311	0.311	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.008	-0.007	20.864	-0.262	-0.262	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.937	0.954	19.379	13.156	13.156	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.056	-0.035	20.232	0.481	0.481	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.733	-0.844	21.311	-14.304	-14.304	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.039	-0.009	22.018	-0.599	-0.599	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.762	0.850	18.963	15.845	15.845	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.894	-0.942	22.916	-12.404	-12.404	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.019	-0.008	19.409	0.163	0.163	0.000	0.000	0.000	0.000
29	A	31	CYS	0	-0.011	-0.007	20.039	-0.721	-0.721	0.000	0.000	0.000	0.000
30	A	32	HIS	0	0.022	0.009	14.097	0.632	0.632	0.000	0.000	0.000	0.000
31	A	33	SER	0	0.017	-0.006	16.242	0.399	0.399	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.020	-0.007	12.915	-0.425	-0.425	0.000	0.000	0.000	0.000
33	A	35	CYS	0	-0.037	-0.008	14.578	-0.419	-0.419	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.882	-0.935	17.964	-13.959	-13.959	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.947	0.958	20.744	12.216	12.216	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.051	-0.023	23.369	0.544	0.544	0.000	0.000	0.000	0.000
37	A	40	CYS	0	-0.027	-0.004	23.757	-0.054	-0.054	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.015	0.019	28.232	0.399	0.399	0.000	0.000	0.000	0.000
39	A	42	TYR	0	-0.013	-0.014	30.723	-0.215	-0.215	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.031	-0.018	31.660	0.361	0.361	0.000	0.000	0.000	0.000
41	A	44	ASN	0	-0.023	0.003	32.368	-0.225	-0.225	0.000	0.000	0.000	0.000
42	A	45	PRO	0	0.077	0.032	28.515	0.306	0.306	0.000	0.000	0.000	0.000
43	A	46	PRO	0	0.018	0.011	27.095	0.133	0.133	0.000	0.000	0.000	0.000
44	A	47	GLN	0	-0.022	-0.018	27.108	-0.244	-0.244	0.000	0.000	0.000	0.000
45	A	49	GLN	0	0.047	0.009	23.833	-0.420	-0.420	0.000	0.000	0.000	0.000
46	A	51	TYR	0	-0.012	-0.013	22.196	0.351	0.351	0.000	0.000	0.000	0.000
47	A	52	ASP	-1	-0.852	-0.900	20.219	-15.122	-15.122	0.000	0.000	0.000	0.000
48	A	53	THR	0	-0.082	-0.045	20.856	-0.291	-0.291	0.000	0.000	0.000	0.000
49	A	54	HIS	0	0.035	-0.002	12.413	-0.906	-0.906	0.000	0.000	0.000	0.000
50	A	55	LYS	1	0.921	0.962	13.353	22.217	22.217	0.000	0.000	0.000	0.000
51	A	56	PHE	0	-0.013	-0.002	7.696	-1.342	-1.342	0.000	0.000	0.000	0.000
52	A	58	TYR	0	-0.010	-0.005	8.922	-1.635	-1.635	0.000	0.000	0.000	0.000
53	A	59	LYS	1	0.919	0.942	7.025	42.586	42.586	0.000	0.000	0.000	0.000
54	A	60	ALA	0	0.042	0.033	13.303	0.257	0.257	0.000	0.000	0.000	0.000
55	A	62	HIS	1	0.913	0.951	17.315	15.567	15.567	0.000	0.000	0.000	0.000
56	A	63	ASN	0	-0.019	0.019	21.123	0.331	0.331	0.000	0.000	0.000	0.000
57	A	64	SER	0	0.059	0.027	22.823	0.345	0.345	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.958	-0.974	26.514	-11.047	-11.047	0.000	0.000	0.000	0.000
59	A	66	ILE	0	-0.100	-0.059	27.800	0.532	0.532	0.000	0.000	0.000	0.000
60	A	67	GLU	-2	-1.786	-1.877	23.680	-26.190	-26.190	0.000	0.000	0.000	0.000

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