FMO DATABASE

FMODB ID: QMJ1Y

Calculation Name: 4ZJB-G-Xray547

Preferred Name:

Target Type:

Ligand Name: 4'-phosphopantetheine | citric acid

Ligand 3-letter code: PNS | CIT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ZJB

Chain ID: G

ChEMBL ID:

UniProt ID: Q5G940

Base Structure: X-ray

Registration Date: 2025-10-04

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	81
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-513111.479442
FMO2-HF: Nuclear repulsion	481542.185093
FMO2-HF: Total energy	-31569.294349
FMO2-MP2: Total energy	-31660.51129

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:-4:SER)

Summations of interaction energy for fragment #1(A:-4:SER)

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.
-193.111	-188.733	0.059	-1.815	-2.622	-0.011

Interaction energy analysis for fragmet #1(A:-4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.902

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	-2	GLY	0	0.045	0.007	3.519	3.546	5.333	-0.003	-0.749	-1.036	-0.002
4	A	-1	TYR	0	-0.056	-0.007	2.961	-2.131	0.028	0.063	-0.960	-1.261	-0.009
5	A	0	LEU	0	0.060	0.028	4.318	4.747	5.179	-0.001	-0.106	-0.325	0.000
6	A	1	MET	0	-0.044	-0.015	6.664	3.160	3.160	0.000	0.000	0.000	0.000
7	A	2	ALA	0	0.027	0.014	7.465	3.095	3.095	0.000	0.000	0.000	0.000
8	A	3	LEU	0	0.035	0.028	8.365	2.047	2.047	0.000	0.000	0.000	0.000
9	A	4	PHE	0	0.033	0.006	10.206	2.369	2.369	0.000	0.000	0.000	0.000
10	A	5	GLU	-1	-1.002	-0.993	11.930	-19.952	-19.952	0.000	0.000	0.000	0.000
11	A	6	ASP	-1	-0.930	-0.968	12.828	-20.888	-20.888	0.000	0.000	0.000	0.000
12	A	7	ILE	0	-0.025	-0.014	13.041	1.423	1.423	0.000	0.000	0.000	0.000
13	A	8	GLN	0	-0.027	-0.015	15.367	2.120	2.120	0.000	0.000	0.000	0.000
14	A	9	ALA	0	-0.031	-0.009	17.595	1.099	1.099	0.000	0.000	0.000	0.000
15	A	10	VAL	0	0.020	0.012	18.798	0.828	0.828	0.000	0.000	0.000	0.000
16	A	11	ILE	0	0.018	0.000	19.308	0.742	0.742	0.000	0.000	0.000	0.000
17	A	12	ALA	0	-0.025	-0.012	22.008	0.631	0.631	0.000	0.000	0.000	0.000
18	A	13	GLU	-1	-0.958	-0.967	23.485	-11.982	-11.982	0.000	0.000	0.000	0.000
19	A	14	GLN	0	-0.048	-0.040	24.669	0.740	0.740	0.000	0.000	0.000	0.000
20	A	15	LEU	0	0.008	0.011	25.932	0.412	0.412	0.000	0.000	0.000	0.000
21	A	16	ASN	0	-0.109	-0.045	28.266	0.430	0.430	0.000	0.000	0.000	0.000
22	A	17	VAL	0	-0.046	-0.013	25.452	0.351	0.351	0.000	0.000	0.000	0.000
23	A	18	ASP	-1	-0.902	-0.959	25.951	-12.182	-12.182	0.000	0.000	0.000	0.000
24	A	19	ALA	0	0.042	0.014	20.509	-0.198	-0.198	0.000	0.000	0.000	0.000
25	A	20	ALA	0	-0.054	-0.028	21.689	-0.430	-0.430	0.000	0.000	0.000	0.000
26	A	21	GLN	0	-0.022	-0.018	23.434	0.206	0.206	0.000	0.000	0.000	0.000
27	A	22	VAL	0	-0.022	0.011	19.968	0.154	0.154	0.000	0.000	0.000	0.000
28	A	23	THR	0	-0.032	-0.041	19.699	-0.784	-0.784	0.000	0.000	0.000	0.000
29	A	24	PRO	0	-0.013	-0.022	16.238	0.216	0.216	0.000	0.000	0.000	0.000
30	A	25	GLU	-1	-0.892	-0.942	18.597	-15.365	-15.365	0.000	0.000	0.000	0.000
31	A	26	ALA	0	-0.029	0.010	21.806	0.604	0.604	0.000	0.000	0.000	0.000
32	A	27	GLU	-1	-0.827	-0.925	23.666	-11.179	-11.179	0.000	0.000	0.000	0.000
33	A	28	PHE	0	0.035	0.007	21.104	0.332	0.332	0.000	0.000	0.000	0.000
34	A	29	VAL	0	-0.009	0.008	26.754	0.255	0.255	0.000	0.000	0.000	0.000
35	A	30	LYS	1	0.744	0.862	29.938	10.646	10.646	0.000	0.000	0.000	0.000
36	A	31	ASP	-1	-0.895	-0.949	27.425	-10.855	-10.855	0.000	0.000	0.000	0.000
37	A	32	LEU	0	-0.038	-0.030	23.742	0.000	0.000	0.000	0.000	0.000	0.000
38	A	33	GLY	0	-0.043	-0.001	28.432	0.067	0.067	0.000	0.000	0.000	0.000
39	A	34	ALA	0	0.016	0.022	28.777	0.224	0.224	0.000	0.000	0.000	0.000
40	A	35	ASP	-1	-0.902	-0.973	30.917	-8.904	-8.904	0.000	0.000	0.000	0.000
41	A	36	SER	0	-0.057	-0.049	31.904	-0.331	-0.331	0.000	0.000	0.000	0.000
42	A	37	LEU	0	-0.035	-0.012	32.467	-0.075	-0.075	0.000	0.000	0.000	0.000
43	A	38	ASP	-1	-0.786	-0.886	30.094	-10.058	-10.058	0.000	0.000	0.000	0.000
44	A	39	VAL	0	-0.019	-0.015	27.043	-0.462	-0.462	0.000	0.000	0.000	0.000
45	A	40	VAL	0	-0.024	-0.008	27.119	-0.378	-0.378	0.000	0.000	0.000	0.000
46	A	41	GLU	-1	-0.958	-0.983	27.872	-10.213	-10.213	0.000	0.000	0.000	0.000
47	A	42	LEU	0	0.021	0.016	22.320	-0.453	-0.453	0.000	0.000	0.000	0.000
48	A	43	ILE	0	-0.035	-0.014	22.921	-0.727	-0.727	0.000	0.000	0.000	0.000
49	A	44	MET	0	0.017	0.008	22.984	-0.323	-0.323	0.000	0.000	0.000	0.000
50	A	45	ALA	0	-0.009	0.008	23.681	-0.306	-0.306	0.000	0.000	0.000	0.000
51	A	46	LEU	0	-0.044	-0.035	17.957	-0.823	-0.823	0.000	0.000	0.000	0.000
52	A	47	GLU	-1	-0.861	-0.937	18.855	-13.726	-13.726	0.000	0.000	0.000	0.000
53	A	48	GLU	-1	-1.001	-0.996	20.284	-14.142	-14.142	0.000	0.000	0.000	0.000
54	A	49	LYS	1	0.935	0.980	16.016	17.433	17.433	0.000	0.000	0.000	0.000
55	A	50	PHE	0	-0.058	-0.056	13.504	-1.228	-1.228	0.000	0.000	0.000	0.000
56	A	51	GLY	0	-0.036	0.004	16.037	-0.634	-0.634	0.000	0.000	0.000	0.000
57	A	52	ILE	0	-0.072	-0.032	15.586	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	53	GLU	-1	-0.958	-0.981	18.871	-11.539	-11.539	0.000	0.000	0.000	0.000
59	A	54	ILE	0	-0.036	-0.020	19.861	-0.604	-0.604	0.000	0.000	0.000	0.000
60	A	55	PRO	0	0.026	0.030	22.690	0.568	0.568	0.000	0.000	0.000	0.000
61	A	56	ASP	-1	-0.829	-0.933	25.721	-10.678	-10.678	0.000	0.000	0.000	0.000
62	A	57	GLU	-1	-1.019	-1.009	26.640	-11.155	-11.155	0.000	0.000	0.000	0.000
63	A	58	GLN	0	-0.108	-0.071	22.188	-0.449	-0.449	0.000	0.000	0.000	0.000
64	A	59	ALA	0	0.052	0.030	23.922	-0.338	-0.338	0.000	0.000	0.000	0.000
65	A	60	GLU	-1	-0.982	-0.990	25.061	-9.764	-9.764	0.000	0.000	0.000	0.000
66	A	61	LYS	1	0.832	0.911	24.617	11.367	11.367	0.000	0.000	0.000	0.000
67	A	62	ILE	0	-0.034	0.011	21.308	-0.238	-0.238	0.000	0.000	0.000	0.000
68	A	63	VAL	0	-0.035	-0.023	23.853	0.547	0.547	0.000	0.000	0.000	0.000
69	A	64	ASN	0	-0.067	-0.034	20.397	-0.371	-0.371	0.000	0.000	0.000	0.000
70	A	65	VAL	0	0.046	0.027	18.018	-0.413	-0.413	0.000	0.000	0.000	0.000
71	A	66	GLY	0	0.036	0.012	16.597	-0.970	-0.970	0.000	0.000	0.000	0.000
72	A	67	ASP	-1	-0.828	-0.898	16.492	-15.107	-15.107	0.000	0.000	0.000	0.000
73	A	68	VAL	0	0.033	0.012	17.845	-0.383	-0.383	0.000	0.000	0.000	0.000
74	A	69	VAL	0	-0.009	0.004	12.405	-0.797	-0.797	0.000	0.000	0.000	0.000
75	A	70	LYS	1	0.810	0.898	12.947	18.510	18.510	0.000	0.000	0.000	0.000
76	A	71	TYR	0	-0.001	-0.003	13.686	-0.758	-0.758	0.000	0.000	0.000	0.000
77	A	72	ILE	0	0.058	0.023	12.228	-0.392	-0.392	0.000	0.000	0.000	0.000
78	A	73	GLU	-1	-0.934	-0.972	8.894	-30.501	-30.501	0.000	0.000	0.000	0.000
79	A	74	ASP	-1	-0.914	-0.939	10.045	-22.258	-22.258	0.000	0.000	0.000	0.000
80	A	75	ASN	0	-0.121	-0.080	12.628	0.240	0.240	0.000	0.000	0.000	0.000
81	A	76	LYS	0	-0.088	-0.018	7.845	3.277	3.277	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:SER)