FMO DATABASE

FMODB ID: QLMGY

Calculation Name: 2KZ3-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KZ3

Chain ID: A

ChEMBL ID:

UniProt ID: O75771

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	83
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-458708.018621
FMO2-HF: Nuclear repulsion	426711.922138
FMO2-HF: Total energy	-31996.096483
FMO2-MP2: Total energy	-32087.795793

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:MET)

Summations of interaction energy for fragment #1(A:1: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.
1.894	3.649	-0.021	-0.778	-0.956	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.878 / q_NPA : 0.927

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	3	VAL	0	-0.026	-0.013	3.844	3.038	4.793	-0.021	-0.778	-0.956	-0.001
4	A	4	LEU	0	0.019	0.022	6.392	0.263	0.263	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.955	0.976	9.405	23.296	23.296	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.059	0.028	12.535	-0.063	-0.063	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.025	0.010	14.537	-0.589	-0.589	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.054	-0.017	11.142	-0.346	-0.346	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.023	-0.009	12.911	-0.131	-0.131	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.017	0.008	16.199	0.311	0.311	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.015	0.001	19.542	0.558	0.558	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.008	0.001	15.970	0.407	0.407	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.039	0.008	18.669	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.917	-0.977	18.845	-14.702	-14.702	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.882	-0.937	20.021	-12.162	-12.162	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.022	-0.013	19.790	-0.292	-0.292	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.020	-0.013	15.070	-0.676	-0.676	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.013	0.016	17.947	-0.473	-0.473	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.009	0.005	20.645	0.043	0.043	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.000	0.002	15.722	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.947	0.972	16.501	14.713	14.713	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.053	-0.026	17.888	0.135	0.135	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.018	0.010	20.124	0.516	0.516	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.875	0.937	17.430	14.463	14.463	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.019	0.032	14.199	-0.537	-0.537	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.882	0.944	10.083	23.656	23.656	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.026	-0.021	6.152	0.857	0.857	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.005	-0.028	6.685	0.823	0.823	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.015	-0.007	6.604	0.725	0.725	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.805	-0.895	9.253	-18.730	-18.730	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.017	-0.009	12.186	1.510	1.510	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.054	-0.031	11.949	1.022	1.022	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.039	0.023	13.974	1.217	1.217	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.000	0.019	16.441	1.007	1.007	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.795	-0.879	18.376	-14.221	-14.221	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.110	-0.075	17.464	0.448	0.448	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.947	-0.981	20.335	-13.210	-13.210	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.812	-0.904	23.321	-11.227	-11.227	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.053	-0.033	21.208	0.432	0.432	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.030	-0.008	22.429	0.250	0.250	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.012	0.001	24.067	0.640	0.640	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.865	0.936	25.435	12.453	12.453	0.000	0.000	0.000	0.000
43	A	43	CYS	0	-0.101	-0.049	24.258	0.074	0.074	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.048	0.040	26.965	0.150	0.150	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.015	-0.006	20.870	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.006	-0.021	23.864	0.228	0.228	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.086	0.042	19.564	-0.875	-0.875	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.956	0.970	20.493	11.330	11.330	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.016	0.007	19.146	-0.328	-0.328	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.035	0.022	14.671	-1.010	-1.010	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.005	0.006	15.543	-1.353	-1.353	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.002	0.005	16.365	-0.644	-0.644	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.026	0.007	11.998	-0.799	-0.799	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.902	0.943	11.711	18.481	18.481	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.967	0.985	12.100	14.952	14.952	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.004	0.001	11.066	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.019	-0.022	7.000	-1.308	-1.308	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	0.001	8.528	-2.138	-2.138	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.015	-0.004	10.784	0.340	0.340	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.053	-0.027	8.517	0.473	0.473	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.057	-0.005	5.865	-1.579	-1.579	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.008	-0.012	8.941	0.815	0.815	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.004	0.009	12.750	0.582	0.582	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.021	-0.010	15.927	1.076	1.076	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.034	-0.010	16.199	-1.056	-1.056	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.015	0.002	13.426	0.789	0.789	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.031	-0.010	15.078	-0.364	-0.364	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.021	0.013	12.176	-0.706	-0.706	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.001	-0.011	11.914	1.744	1.744	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.911	-0.955	12.580	-23.007	-23.007	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.046	-0.025	13.178	1.477	1.477	0.000	0.000	0.000	0.000
72	A	72	TYR	0	0.000	-0.004	15.409	-0.334	-0.334	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.873	-0.930	13.241	-21.201	-21.201	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.954	-0.966	17.007	-13.238	-13.238	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.024	-0.012	19.391	0.752	0.752	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.977	0.975	21.504	11.399	11.399	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.037	-0.017	23.008	0.190	0.190	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.023	0.011	25.270	0.356	0.356	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.046	-0.034	29.099	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.000	0.014	27.552	0.063	0.063	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.008	-0.005	29.025	0.260	0.260	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.012	-0.001	29.605	-0.261	-0.261	0.000	0.000	0.000	0.000
83	A	83	SER	-1	-0.957	-0.970	32.099	-8.709	-8.709	0.000	0.000	0.000	0.000

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