FMO DATABASE

FMODB ID: 7Y9QK

Calculation Name: 2A05-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A05

Chain ID: A

ChEMBL ID:

UniProt ID: P16563

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	52
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-254835.431691
FMO2-HF: Nuclear repulsion	230698.474121
FMO2-HF: Total energy	-24136.95757
FMO2-MP2: Total energy	-24197.894

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:187:GLY)

Summations of interaction energy for fragment #1(A:187: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.
-50.621	-49.168	0.464	-0.816	-1.101	-0.006

Interaction energy analysis for fragmet #1(A:187:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.849 / q_NPA : 0.914

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	189	CYS	0	-0.006	0.011	3.835	-10.597	-9.915	0.002	-0.364	-0.320	-0.001
4	A	190	ALA	0	-0.027	-0.007	2.425	2.580	3.192	0.463	-0.426	-0.649	-0.005
5	A	191	SER	0	0.031	0.014	4.536	3.766	3.925	-0.001	-0.026	-0.132	0.000
6	A	192	CYS	0	-0.078	-0.047	7.798	3.292	3.292	0.000	0.000	0.000	0.000
7	A	193	PRO	0	0.011	0.015	7.539	0.737	0.737	0.000	0.000	0.000	0.000
8	A	194	ASN	0	-0.030	-0.024	9.027	0.324	0.324	0.000	0.000	0.000	0.000
9	A	195	ASN	0	0.022	0.016	11.733	2.274	2.274	0.000	0.000	0.000	0.000
10	A	197	GLU	-1	-0.913	-0.930	11.817	-17.332	-17.332	0.000	0.000	0.000	0.000
11	A	198	ASN	0	-0.002	-0.016	12.281	0.419	0.419	0.000	0.000	0.000	0.000
12	A	199	GLY	0	-0.030	-0.024	8.019	-0.662	-0.662	0.000	0.000	0.000	0.000
13	A	200	LEU	0	0.012	-0.010	8.151	-4.204	-4.204	0.000	0.000	0.000	0.000
14	A	202	THR	0	0.024	0.012	12.453	0.601	0.601	0.000	0.000	0.000	0.000
15	A	203	ASN	0	0.011	0.015	15.625	1.642	1.642	0.000	0.000	0.000	0.000
16	A	204	SER	0	-0.012	-0.010	16.839	-0.666	-0.666	0.000	0.000	0.000	0.000
17	A	205	CYS	0	-0.063	-0.002	19.412	0.519	0.519	0.000	0.000	0.000	0.000
18	A	206	ASP	-1	-0.904	-0.935	21.833	-14.548	-14.548	0.000	0.000	0.000	0.000
19	A	207	PHE	0	-0.064	-0.053	23.512	0.641	0.641	0.000	0.000	0.000	0.000
20	A	208	GLU	-1	-0.898	-0.952	21.922	-14.593	-14.593	0.000	0.000	0.000	0.000
21	A	209	ASP	-1	-0.812	-0.890	25.724	-10.684	-10.684	0.000	0.000	0.000	0.000
22	A	210	LEU	0	-0.015	-0.015	28.068	-0.078	-0.078	0.000	0.000	0.000	0.000
23	A	211	LEU	0	-0.038	-0.034	30.152	0.347	0.347	0.000	0.000	0.000	0.000
24	A	212	SER	0	0.071	0.023	29.427	-0.079	-0.079	0.000	0.000	0.000	0.000
25	A	213	ASN	0	-0.009	0.004	30.431	-0.247	-0.247	0.000	0.000	0.000	0.000
26	A	214	CYS	0	-0.067	-0.012	31.020	0.238	0.238	0.000	0.000	0.000	0.000
27	A	215	GLU	-1	-0.856	-0.918	31.442	-10.065	-10.065	0.000	0.000	0.000	0.000
28	A	216	SER	0	0.009	-0.008	33.391	0.244	0.244	0.000	0.000	0.000	0.000
29	A	217	LEU	0	-0.014	-0.013	35.716	0.281	0.281	0.000	0.000	0.000	0.000
30	A	218	LYS	1	0.899	0.948	31.741	10.328	10.328	0.000	0.000	0.000	0.000
31	A	219	THR	0	-0.036	-0.018	37.127	0.174	0.174	0.000	0.000	0.000	0.000
32	A	220	SER	0	-0.025	-0.017	39.461	0.151	0.151	0.000	0.000	0.000	0.000
33	A	221	ALA	0	-0.068	-0.018	40.770	0.201	0.201	0.000	0.000	0.000	0.000
34	A	222	GLY	0	0.063	0.035	39.512	0.142	0.142	0.000	0.000	0.000	0.000
35	A	223	CYS	0	-0.153	-0.094	30.220	0.503	0.503	0.000	0.000	0.000	0.000
36	A	224	LYS	1	0.933	0.956	36.829	8.364	8.364	0.000	0.000	0.000	0.000
37	A	225	HIS	0	0.041	0.049	39.244	0.018	0.018	0.000	0.000	0.000	0.000
38	A	226	GLU	-1	-0.820	-0.925	39.012	-8.322	-8.322	0.000	0.000	0.000	0.000
39	A	227	LEU	0	-0.037	-0.025	38.938	-0.170	-0.170	0.000	0.000	0.000	0.000
40	A	228	LEU	0	-0.052	-0.035	35.299	-0.215	-0.215	0.000	0.000	0.000	0.000
41	A	229	LYS	1	0.951	0.991	34.668	8.710	8.710	0.000	0.000	0.000	0.000
42	A	230	THR	0	-0.005	0.010	34.777	-0.260	-0.260	0.000	0.000	0.000	0.000
43	A	231	LYS	1	0.907	0.966	32.834	8.597	8.597	0.000	0.000	0.000	0.000
44	A	233	GLN	0	0.020	0.001	29.603	-0.068	-0.068	0.000	0.000	0.000	0.000
45	A	234	ALA	0	0.047	0.033	25.802	0.007	0.007	0.000	0.000	0.000	0.000
46	A	235	THR	0	-0.030	-0.046	27.770	0.062	0.062	0.000	0.000	0.000	0.000
47	A	237	LEU	0	-0.023	-0.021	30.030	0.302	0.302	0.000	0.000	0.000	0.000
48	A	239	GLU	-1	-0.957	-0.982	25.908	-10.543	-10.543	0.000	0.000	0.000	0.000
49	A	240	ASP	-1	-0.940	-0.965	20.583	-15.774	-15.774	0.000	0.000	0.000	0.000
50	A	241	LYS	1	0.924	0.964	21.716	13.173	13.173	0.000	0.000	0.000	0.000
51	A	242	ILE	0	0.032	0.025	22.831	0.557	0.557	0.000	0.000	0.000	0.000
52	A	243	HIS	0	-0.005	-0.005	24.810	-0.708	-0.708	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:187:GLY)