FMO DATABASE

FMODB ID: NZL1Q

Calculation Name: 1A6B-B-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A6B

Chain ID: B

ChEMBL ID:

UniProt ID: P03332

Base Structure: SolutionNMR

Registration Date: 2025-09-02

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	40
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-161867.217666
FMO2-HF: Nuclear repulsion	144876.231159
FMO2-HF: Total energy	-16990.986507
FMO2-MP2: Total energy	-17038.670895

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:14:GLY)

Summations of interaction energy for fragment #1(A:14: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.
143.925	144.953	-0.012	-0.4	-0.616	-0.001

Interaction energy analysis for fragmet #1(A:14:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.912

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	16	ARG	1	1.009	0.991	3.806	46.084	47.112	-0.012	-0.400	-0.616	-0.001
4	A	17	ARG	1	0.967	0.987	6.037	36.868	36.868	0.000	0.000	0.000	0.000
5	A	18	ARG	1	0.772	0.870	5.272	48.273	48.273	0.000	0.000	0.000	0.000
6	A	19	SER	0	-0.002	0.003	7.614	-1.643	-1.643	0.000	0.000	0.000	0.000
7	A	20	GLN	0	0.016	0.000	9.302	2.157	2.157	0.000	0.000	0.000	0.000
8	A	21	LEU	0	-0.044	-0.019	11.364	-0.577	-0.577	0.000	0.000	0.000	0.000
9	A	22	ASP	-1	-0.737	-0.847	7.833	-35.319	-35.319	0.000	0.000	0.000	0.000
10	A	23	ARG	1	0.908	0.930	11.046	24.335	24.335	0.000	0.000	0.000	0.000
11	A	24	ASP	-1	-0.880	-0.925	10.963	-24.458	-24.458	0.000	0.000	0.000	0.000
12	A	25	GLN	0	0.012	0.017	11.546	-0.166	-0.166	0.000	0.000	0.000	0.000
13	A	26	CYS	-1	-0.792	-0.752	15.023	-14.443	-14.443	0.000	0.000	0.000	0.000
14	A	27	ALA	0	0.091	0.026	16.979	-0.485	-0.485	0.000	0.000	0.000	0.000
15	A	28	TYR	0	-0.004	-0.016	18.007	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	29	CYS	0	-0.152	-0.159	20.650	0.188	0.188	0.000	0.000	0.000	0.000
17	A	30	LYS	1	0.866	0.930	15.528	16.847	16.847	0.000	0.000	0.000	0.000
18	A	31	GLU	-1	-0.774	-0.867	16.928	-13.148	-13.148	0.000	0.000	0.000	0.000
19	A	32	LYS	1	0.836	0.896	19.302	12.553	12.553	0.000	0.000	0.000	0.000
20	A	33	GLY	0	0.058	0.034	17.965	-0.809	-0.809	0.000	0.000	0.000	0.000
21	A	34	HIS	0	0.013	0.023	19.617	0.621	0.621	0.000	0.000	0.000	0.000
22	A	35	TRP	0	0.056	0.006	16.673	0.183	0.183	0.000	0.000	0.000	0.000
23	A	36	ALA	0	0.030	0.010	20.213	0.734	0.734	0.000	0.000	0.000	0.000
24	A	37	LYS	1	0.892	0.935	22.013	12.908	12.908	0.000	0.000	0.000	0.000
25	A	38	ASP	-1	-0.900	-0.953	24.230	-11.398	-11.398	0.000	0.000	0.000	0.000
26	A	39	CYS	0	-0.071	-0.039	22.705	0.401	0.401	0.000	0.000	0.000	0.000
27	A	40	PRO	0	0.036	0.019	24.994	0.314	0.314	0.000	0.000	0.000	0.000
28	A	41	LYS	1	0.875	0.913	23.950	12.713	12.713	0.000	0.000	0.000	0.000
29	A	42	LYS	1	0.935	0.985	26.049	11.221	11.221	0.000	0.000	0.000	0.000
30	A	43	PRO	0	0.042	0.020	28.166	0.126	0.126	0.000	0.000	0.000	0.000
31	A	44	ARG	1	0.818	0.901	25.867	11.598	11.598	0.000	0.000	0.000	0.000
32	A	45	GLY	0	0.059	0.036	31.835	0.075	0.075	0.000	0.000	0.000	0.000
33	A	46	PRO	0	0.006	0.005	35.470	0.007	0.007	0.000	0.000	0.000	0.000
34	A	47	ARG	1	0.852	0.888	37.255	8.045	8.045	0.000	0.000	0.000	0.000
35	A	48	GLY	0	0.006	0.014	38.247	0.147	0.147	0.000	0.000	0.000	0.000
36	A	49	PRO	0	-0.063	-0.017	34.522	0.161	0.161	0.000	0.000	0.000	0.000
37	A	50	ARG	1	0.942	0.973	35.708	7.337	7.337	0.000	0.000	0.000	0.000
38	A	51	PRO	0	0.007	-0.001	35.927	0.069	0.069	0.000	0.000	0.000	0.000
39	A	52	GLN	0	-0.002	-0.014	37.894	0.100	0.100	0.000	0.000	0.000	0.000
40	A	53	THR	-1	-0.800	-0.864	40.343	-7.686	-7.686	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:GLY)