FMO DATABASE

FMODB ID: 4KL9N

Calculation Name: 4NAW-O-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4NAW

Chain ID: O

ChEMBL ID:

UniProt ID: Q676U5

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	34
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-143419.605716
FMO2-HF: Nuclear repulsion	128127.589971
FMO2-HF: Total energy	-15292.015745
FMO2-MP2: Total energy	-15337.087413

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(O:10:MET)

Summations of interaction energy for fragment #1(O:10:MET)

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.
158.527	165.875	4.209	-2.645	-8.909	-0.025

Interaction energy analysis for fragmet #1(O:10:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.891 / q_NPA : 0.944

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	O	12	ARG	1	1.014	1.001	2.598	23.779	26.455	0.740	-1.421	-1.995	-0.015
4	O	13	TRP	0	0.130	0.051	5.362	-0.221	0.020	-0.001	-0.012	-0.228	0.000
5	O	14	LYS	1	0.985	1.002	2.393	41.368	42.877	1.467	-0.478	-2.497	0.001
6	O	15	ARG	1	0.966	0.994	2.805	55.256	58.797	1.903	-1.637	-3.806	-0.010
7	O	16	HIS	0	0.067	0.037	3.855	2.376	1.545	0.097	0.949	-0.214	-0.001
9	O	18	SER	0	-0.022	-0.031	4.636	0.693	0.905	0.003	-0.046	-0.169	0.000
8	O	17	ILE	0	0.036	0.016	7.350	1.680	1.680	0.000	0.000	0.000	0.000
10	O	19	GLU	-1	-0.964	-0.985	6.785	-26.644	-26.644	0.000	0.000	0.000	0.000
11	O	20	GLN	0	-0.011	-0.015	9.015	2.574	2.574	0.000	0.000	0.000	0.000
12	O	21	LEU	0	-0.008	0.011	9.166	1.210	1.210	0.000	0.000	0.000	0.000
13	O	22	ARG	1	1.008	0.999	5.531	26.696	26.696	0.000	0.000	0.000	0.000
14	O	23	ARG	1	0.894	0.957	11.858	15.855	15.855	0.000	0.000	0.000	0.000
15	O	24	ARG	1	0.882	0.912	14.697	16.298	16.298	0.000	0.000	0.000	0.000
16	O	25	ASP	-1	-0.787	-0.868	14.452	-14.986	-14.986	0.000	0.000	0.000	0.000
17	O	26	ARG	1	0.931	0.972	14.025	16.311	16.311	0.000	0.000	0.000	0.000
18	O	27	LEU	0	-0.032	-0.028	17.824	0.523	0.523	0.000	0.000	0.000	0.000
19	O	28	GLN	0	-0.009	-0.003	19.805	0.233	0.233	0.000	0.000	0.000	0.000
20	O	29	ARG	1	0.830	0.886	18.888	12.641	12.641	0.000	0.000	0.000	0.000
21	O	30	GLN	0	-0.008	-0.014	18.445	-0.088	-0.088	0.000	0.000	0.000	0.000
22	O	31	ALA	0	-0.032	-0.011	21.258	0.287	0.287	0.000	0.000	0.000	0.000
23	O	32	PHE	0	0.009	0.001	24.136	0.378	0.378	0.000	0.000	0.000	0.000
24	O	33	GLU	-1	-0.801	-0.857	22.219	-11.290	-11.290	0.000	0.000	0.000	0.000
25	O	34	GLU	-1	-0.895	-0.947	25.736	-9.096	-9.096	0.000	0.000	0.000	0.000
26	O	35	ILE	0	0.009	0.007	28.029	0.282	0.282	0.000	0.000	0.000	0.000
27	O	36	ILE	0	0.004	0.000	27.504	0.279	0.279	0.000	0.000	0.000	0.000
28	O	37	LEU	0	-0.006	0.005	26.966	0.254	0.254	0.000	0.000	0.000	0.000
29	O	38	GLN	0	0.036	0.006	31.113	0.205	0.205	0.000	0.000	0.000	0.000
30	O	39	TYR	0	-0.037	-0.013	33.623	0.251	0.251	0.000	0.000	0.000	0.000
31	O	40	ASN	0	-0.031	-0.042	32.976	0.299	0.299	0.000	0.000	0.000	0.000
32	O	41	LYS	1	0.882	0.959	35.141	7.685	7.685	0.000	0.000	0.000	0.000
33	O	42	LEU	0	-0.110	-0.066	36.887	0.151	0.151	0.000	0.000	0.000	0.000
34	O	43	LEU	-1	-0.926	-0.927	37.896	-6.712	-6.712	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(O:10:MET)