FMO DATABASE

FMODB ID: 3GK7L

Calculation Name: 7QWQ-k-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: 7QWQ

Chain ID: k

ChEMBL ID:

UniProt ID:

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	69
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-438321.359967
FMO2-HF: Nuclear repulsion	410675.863428
FMO2-HF: Total energy	-27645.496539
FMO2-MP2: Total energy	-27727.872273

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:PRO)

Summations of interaction energy for fragment #1(A:2: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.
190.727	197.47	2.378	-3.793	-5.327	-0.036

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / 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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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	LYS	1	0.893	0.941	3.846	26.286	27.833	-0.012	-0.661	-0.874	-0.002
40	A	41	TYR	0	-0.013	-0.021	3.155	-8.042	-7.448	0.036	-0.163	-0.467	-0.001
41	A	42	LEU	0	-0.008	0.002	2.781	5.093	6.436	0.214	-0.446	-1.111	-0.002
42	A	43	TYR	0	0.019	0.000	2.486	-19.886	-16.875	2.140	-2.491	-2.660	-0.031
43	A	44	THR	0	-0.032	-0.030	3.764	4.114	4.362	0.000	-0.032	-0.215	0.000
4	A	5	ILE	0	-0.030	-0.016	5.726	0.700	0.700	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.808	-0.902	9.066	-23.205	-23.205	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.857	-0.910	12.275	-15.717	-15.717	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.009	-0.034	13.982	-1.076	-1.076	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.995	0.998	15.692	14.576	14.576	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.794	-0.885	12.498	-20.525	-20.525	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.049	-0.026	8.725	-1.163	-1.163	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.020	0.016	12.271	-0.216	-0.216	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.008	0.003	15.251	0.469	0.469	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.061	-0.063	9.074	-0.687	-0.687	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.036	-0.025	12.527	-0.146	-0.146	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.964	0.997	14.179	15.041	15.041	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.894	0.965	9.335	25.862	25.862	0.000	0.000	0.000	0.000
17	A	18	LYS	1	1.023	0.995	15.658	14.314	14.314	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.814	-0.907	11.618	-23.683	-23.683	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.017	0.016	12.134	-1.273	-1.273	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.897	0.931	12.037	20.847	20.847	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.041	-0.019	12.080	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.001	0.009	11.382	-2.234	-2.234	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.952	0.981	9.662	25.648	25.648	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.045	0.027	10.687	-1.667	-1.667	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.869	0.927	11.627	19.111	19.111	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.958	0.975	13.421	15.085	15.085	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.021	-0.022	13.484	0.374	0.374	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.998	0.991	15.821	12.637	12.637	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.797	-0.904	18.448	-14.633	-14.633	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.026	0.030	12.380	-1.657	-1.657	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.028	-0.019	13.045	-1.288	-1.288	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.831	0.929	8.396	24.431	24.431	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.077	0.051	10.125	1.292	1.292	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.924	0.964	6.225	28.785	28.785	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.072	0.037	7.250	2.213	2.213	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.836	0.911	6.404	32.324	32.324	0.000	0.000	0.000	0.000
37	A	38	CYS	0	0.000	0.015	7.357	3.631	3.631	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.067	0.038	8.320	-3.389	-3.389	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.996	1.003	7.280	27.154	27.154	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.060	0.057	5.714	-0.875	-0.875	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.026	-0.031	8.564	-0.339	-0.339	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.001	-0.001	10.945	0.757	0.757	0.000	0.000	0.000	0.000
47	A	48	THR	0	0.006	0.016	14.770	-0.403	-0.403	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.773	-0.900	17.379	-12.817	-12.817	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.901	0.946	18.664	14.184	14.184	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.866	-0.915	21.403	-11.274	-11.274	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.945	0.957	19.555	12.927	12.927	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.018	-0.008	17.354	-0.481	-0.481	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.876	-0.942	18.431	-13.549	-13.549	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.934	0.971	21.307	11.836	11.836	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.013	0.023	14.665	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.835	0.910	17.496	13.325	13.325	0.000	0.000	0.000	0.000
57	A	58	GLN	0	-0.025	-0.019	18.487	0.185	0.185	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.039	-0.021	19.353	0.519	0.519	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.049	-0.036	15.601	-0.643	-0.643	0.000	0.000	0.000	0.000
60	A	61	PRO	0	0.008	-0.004	19.614	0.234	0.234	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.012	-0.007	19.004	0.332	0.332	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.043	0.039	21.192	0.145	0.145	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.004	0.002	15.612	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.015	-0.006	16.815	0.124	0.124	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.013	0.014	15.788	-1.370	-1.370	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.944	0.980	15.458	17.007	17.007	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.804	-0.908	15.069	-16.217	-16.217	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.095	-0.055	10.993	-0.550	-0.550	0.000	0.000	0.000	0.000
69	A	70	LYS	0	0.071	0.048	15.502	-1.753	-1.753	0.000	0.000	0.000	0.000

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