FMO DATABASE

FMODB ID: 3G7QL

Calculation Name: 3J7Q-l-Other547

Preferred Name:

Target Type:

Ligand Name: magnesium ion | zinc ion

Ligand 3-letter code: MG | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3J7Q

Chain ID: l

ChEMBL ID:

UniProt ID: Q29195

Base Structure: ElectronMicroscopy

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	50
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-250032.352581
FMO2-HF: Nuclear repulsion	228590.811809
FMO2-HF: Total energy	-21441.540773
FMO2-MP2: Total energy	-21505.405455

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
292.765	294.695	11.355	-7.31	-5.974	-0.054

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.887

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	4	HIS	0	0.143	0.103	3.087	2.970	7.490	0.064	-2.256	-2.328	-0.004
4	A	5	LYS	1	0.904	0.944	1.741	31.189	28.527	11.292	-5.023	-3.606	-0.050
5	A	6	THR	0	0.133	0.073	4.377	5.304	5.376	-0.001	-0.031	-0.040	0.000
6	A	7	PHE	0	0.106	0.033	7.559	-1.525	-1.525	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.980	0.986	10.730	19.507	19.507	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.076	0.035	5.627	0.820	0.820	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.969	0.985	8.165	26.677	26.677	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.972	0.985	8.901	19.500	19.500	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.006	0.022	10.142	1.394	1.394	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.023	0.003	5.952	0.813	0.813	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.029	0.017	10.600	1.428	1.428	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.938	0.972	13.229	17.067	17.067	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.910	0.943	12.932	19.925	19.925	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.021	0.005	12.071	1.749	1.749	0.000	0.000	0.000	0.000
17	A	18	LYS	1	1.015	1.004	14.678	17.791	17.791	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.001	-0.004	18.127	0.223	0.223	0.000	0.000	0.000	0.000
19	A	20	ASN	0	0.019	0.013	16.029	1.101	1.101	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.933	0.985	19.122	12.194	12.194	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.053	0.014	22.067	0.113	0.113	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.018	0.026	25.472	-0.186	-0.186	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.037	-0.019	28.689	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.078	0.037	30.949	0.019	0.019	0.000	0.000	0.000	0.000
25	A	26	TRP	0	0.115	0.048	32.294	0.163	0.163	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.041	-0.023	32.000	0.152	0.152	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.888	0.931	34.014	8.908	8.908	0.000	0.000	0.000	0.000
28	A	29	MET	0	0.071	0.041	36.928	0.075	0.075	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.927	0.977	36.244	8.742	8.742	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.076	0.024	40.088	-0.071	-0.071	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.051	0.045	41.796	0.146	0.146	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.087	-0.045	36.697	-0.347	-0.347	0.000	0.000	0.000	0.000
33	A	34	LYS	1	1.011	1.001	37.277	7.978	7.978	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.021	0.004	31.950	-0.247	-0.247	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.970	0.975	32.942	8.934	8.934	0.000	0.000	0.000	0.000
36	A	37	TYR	0	0.039	0.019	27.741	-0.077	-0.077	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.004	-0.019	22.923	0.055	0.055	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.017	0.003	26.238	0.087	0.087	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.959	0.994	22.612	12.128	12.128	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.856	0.935	20.327	13.634	13.634	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.951	0.974	12.948	21.758	21.758	0.000	0.000	0.000	0.000
42	A	43	HIS	0	0.055	0.023	16.020	-1.049	-1.049	0.000	0.000	0.000	0.000
43	A	44	TRP	0	0.063	0.022	10.400	-0.716	-0.716	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.952	0.992	11.566	18.090	18.090	0.000	0.000	0.000	0.000
45	A	46	ARG	1	1.020	1.001	13.916	15.109	15.109	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.029	0.020	16.045	0.875	0.875	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.895	0.938	9.370	27.102	27.102	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.068	-0.041	9.510	-0.532	-0.532	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.006	0.001	11.421	1.642	1.642	0.000	0.000	0.000	0.000
50	A	51	LEU	-1	-0.899	-0.928	7.004	-27.824	-27.824	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)