FMO DATABASE

FMODB ID: LR9L9

Calculation Name: 2AXK-A-Other547

Preferred Name:

Target Type:

Ligand Name: pyroglutamic acid

Ligand 3-letter code: PCA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AXK

Chain ID: A

ChEMBL ID:

UniProt ID: P84777

Base Structure: SolutionNMR

Registration Date: 2025-10-06

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	35
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-157250.868109
FMO2-HF: Nuclear repulsion	141203.415212
FMO2-HF: Total energy	-16047.452897
FMO2-MP2: Total energy	-16089.039589

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:PRO)

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

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.
61.974	68.264	3.144	-3.016	-6.417	-0.025

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.911

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	3	ASP	-1	-0.787	-0.866	3.857	-32.320	-30.952	-0.003	-0.427	-0.937	0.000
4	A	4	THR	0	0.038	0.013	5.290	2.503	2.519	-0.001	-0.005	-0.010	0.000
18	A	18	CYS	0	-0.079	-0.070	4.302	2.789	2.980	-0.002	-0.042	-0.147	0.000
33	A	35	THR	0	-0.014	0.014	2.454	-1.636	-1.086	0.557	-0.336	-0.770	-0.001
34	A	37	TYR	0	-0.034	-0.026	2.656	-22.775	-18.965	2.575	-2.113	-4.273	-0.023
35	A	38	PRO	-1	-0.827	-0.865	3.458	-32.291	-31.936	0.018	-0.093	-0.280	-0.001
5	A	5	ASN	0	0.003	-0.005	8.652	2.659	2.659	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.014	0.006	10.131	2.510	2.510	0.000	0.000	0.000	0.000
7	A	7	LYS	1	1.008	0.996	11.264	16.692	16.692	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.077	-0.022	7.922	-1.652	-1.652	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.043	0.046	13.644	1.104	1.104	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.059	0.014	16.102	0.649	0.649	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.037	-0.010	12.302	-0.795	-0.795	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.049	0.018	13.035	-1.102	-1.102	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.887	0.954	15.294	16.305	16.305	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.070	-0.042	8.975	-0.550	-0.550	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.001	0.007	10.983	-0.970	-0.970	0.000	0.000	0.000	0.000
16	A	16	LYS	1	1.003	1.010	11.998	15.183	15.183	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.029	0.007	13.062	-0.153	-0.153	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.015	0.017	10.980	-1.182	-1.182	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.952	-0.972	13.312	-16.977	-16.977	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.882	0.943	9.164	26.338	26.338	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.012	-0.015	9.109	-1.877	-1.877	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.059	0.033	8.977	-0.312	-0.312	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.001	0.005	6.908	1.387	1.387	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.916	0.930	7.775	29.435	29.435	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.024	0.010	8.292	1.566	1.566	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.037	-0.015	6.960	-4.114	-4.114	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.972	0.981	7.305	27.500	27.500	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.033	-0.020	6.235	1.069	1.069	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.077	0.035	7.541	1.428	1.428	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.065	0.029	10.554	0.429	0.429	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.820	0.892	7.794	31.134	31.134	0.000	0.000	0.000	0.000

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