FMO DATABASE

FMODB ID: Y7YY2

Calculation Name: 2Z3Q-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2Z3Q

Chain ID: B

ChEMBL ID:

UniProt ID: Q13261

Base Structure: X-ray

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	79
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-470705.849063
FMO2-HF: Nuclear repulsion	438555.564088
FMO2-HF: Total energy	-32150.284975
FMO2-MP2: Total energy	-32241.550046

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(B:-2:ALA)

Summations of interaction energy for fragment #1(B:-2:ALA)

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.
48.217	51.325	2.499	-2.647	-2.962	-0.028

Interaction energy analysis for fragmet #1(B:-2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / 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	B	0	SER	0	0.044	0.020	3.877	-2.009	-0.961	-0.007	-0.474	-0.568	0.001
4	B	1	ILE	0	-0.037	-0.020	1.931	-0.500	-0.213	2.117	-1.092	-1.312	-0.019
49	B	47	LEU	0	0.012	0.000	4.706	-1.147	-1.107	-0.001	-0.001	-0.038	0.000
51	B	49	LYS	1	0.907	0.942	4.668	45.724	45.755	-0.001	-0.001	-0.029	0.000
54	B	52	ASN	0	-0.078	-0.048	2.959	-23.652	-21.950	0.391	-1.079	-1.015	-0.010
5	B	2	THR	0	0.019	0.003	5.923	3.488	3.488	0.000	0.000	0.000	0.000
6	B	3	CYS	0	-0.060	0.030	9.639	-2.015	-2.015	0.000	0.000	0.000	0.000
7	B	4	PRO	0	0.034	0.025	12.223	0.656	0.656	0.000	0.000	0.000	0.000
8	B	5	PRO	0	0.053	0.016	15.226	0.026	0.026	0.000	0.000	0.000	0.000
9	B	6	PRO	0	-0.015	-0.004	18.703	-0.183	-0.183	0.000	0.000	0.000	0.000
10	B	7	MET	0	0.041	0.030	19.997	0.449	0.449	0.000	0.000	0.000	0.000
11	B	8	SER	0	0.024	0.023	22.607	0.166	0.166	0.000	0.000	0.000	0.000
12	B	9	VAL	0	0.019	0.007	25.340	-0.045	-0.045	0.000	0.000	0.000	0.000
13	B	10	GLU	-1	-0.851	-0.934	27.941	-8.847	-8.847	0.000	0.000	0.000	0.000
14	B	11	HIS	1	0.808	0.900	31.663	8.899	8.899	0.000	0.000	0.000	0.000
15	B	12	ALA	0	-0.019	-0.013	29.225	0.211	0.211	0.000	0.000	0.000	0.000
16	B	13	ASP	-1	-0.818	-0.888	27.975	-11.040	-11.040	0.000	0.000	0.000	0.000
17	B	14	ILE	0	-0.056	-0.052	21.694	-0.083	-0.083	0.000	0.000	0.000	0.000
18	B	15	TRP	0	-0.007	0.012	24.541	-0.077	-0.077	0.000	0.000	0.000	0.000
19	B	16	VAL	0	-0.052	-0.019	17.806	0.077	0.077	0.000	0.000	0.000	0.000
20	B	17	LYS	1	0.920	0.966	20.546	13.139	13.139	0.000	0.000	0.000	0.000
21	B	18	SER	0	0.001	0.000	15.044	-0.728	-0.728	0.000	0.000	0.000	0.000
22	B	19	TYR	0	0.062	0.023	14.060	0.045	0.045	0.000	0.000	0.000	0.000
23	B	20	SER	0	0.002	0.004	10.861	-2.060	-2.060	0.000	0.000	0.000	0.000
24	B	21	LEU	0	0.007	-0.020	5.777	1.225	1.225	0.000	0.000	0.000	0.000
25	B	22	TYR	0	-0.039	-0.028	8.255	-0.834	-0.834	0.000	0.000	0.000	0.000
26	B	23	SER	0	-0.042	0.008	12.469	1.961	1.961	0.000	0.000	0.000	0.000
27	B	24	ARG	1	0.876	0.918	15.069	15.855	15.855	0.000	0.000	0.000	0.000
28	B	25	GLU	-1	-0.765	-0.877	18.458	-15.047	-15.047	0.000	0.000	0.000	0.000
29	B	26	ARG	1	0.885	0.920	20.949	12.296	12.296	0.000	0.000	0.000	0.000
30	B	27	TYR	0	0.011	-0.003	22.505	-0.009	-0.009	0.000	0.000	0.000	0.000
31	B	28	ILE	0	-0.044	-0.031	26.487	0.212	0.212	0.000	0.000	0.000	0.000
32	B	29	CYS	0	-0.053	-0.002	30.147	0.065	0.065	0.000	0.000	0.000	0.000
33	B	30	ASN	0	0.067	0.033	32.488	0.001	0.001	0.000	0.000	0.000	0.000
34	B	31	SER	0	0.033	0.003	35.193	0.184	0.184	0.000	0.000	0.000	0.000
35	B	32	GLY	0	0.050	0.019	38.723	0.097	0.097	0.000	0.000	0.000	0.000
36	B	33	PHE	0	-0.030	-0.011	36.759	0.134	0.134	0.000	0.000	0.000	0.000
37	B	34	LYS	1	0.870	0.921	37.031	7.925	7.925	0.000	0.000	0.000	0.000
38	B	35	ARG	1	0.965	0.972	31.228	9.630	9.630	0.000	0.000	0.000	0.000
39	B	36	LYS	1	0.956	0.993	34.701	8.744	8.744	0.000	0.000	0.000	0.000
40	B	37	ALA	0	0.051	0.030	34.746	-0.283	-0.283	0.000	0.000	0.000	0.000
41	B	38	GLY	0	0.024	0.008	34.205	0.035	0.035	0.000	0.000	0.000	0.000
42	B	39	THR	0	-0.063	-0.022	31.036	-0.351	-0.351	0.000	0.000	0.000	0.000
43	B	40	SER	0	0.015	-0.001	26.228	0.178	0.178	0.000	0.000	0.000	0.000
44	B	41	SER	0	0.019	-0.007	26.954	-0.187	-0.187	0.000	0.000	0.000	0.000
45	B	42	LEU	0	-0.070	-0.017	20.973	-0.043	-0.043	0.000	0.000	0.000	0.000
46	B	43	THR	0	-0.019	-0.018	19.622	-0.123	-0.123	0.000	0.000	0.000	0.000
47	B	44	GLU	-1	-0.822	-0.915	16.099	-17.063	-17.063	0.000	0.000	0.000	0.000
48	B	46	VAL	0	0.023	-0.002	11.495	-1.571	-1.571	0.000	0.000	0.000	0.000
50	B	48	ASN	0	0.033	0.032	9.016	1.601	1.601	0.000	0.000	0.000	0.000
52	B	50	ALA	0	0.019	0.017	7.618	-2.999	-2.999	0.000	0.000	0.000	0.000
53	B	51	THR	0	0.027	-0.005	9.178	-1.355	-1.355	0.000	0.000	0.000	0.000
55	B	53	VAL	0	0.053	0.047	5.686	-2.825	-2.825	0.000	0.000	0.000	0.000
56	B	54	ALA	0	0.010	0.002	7.944	-0.437	-0.437	0.000	0.000	0.000	0.000
57	B	55	HIS	0	0.012	-0.006	9.606	0.724	0.724	0.000	0.000	0.000	0.000
58	B	56	TRP	0	0.017	0.002	13.419	-0.556	-0.556	0.000	0.000	0.000	0.000
59	B	57	THR	0	-0.019	-0.001	16.320	0.561	0.561	0.000	0.000	0.000	0.000
60	B	58	THR	0	0.027	0.024	18.417	0.533	0.533	0.000	0.000	0.000	0.000
61	B	59	PRO	0	0.000	0.022	21.957	0.123	0.123	0.000	0.000	0.000	0.000
62	B	60	SER	0	0.041	0.006	24.482	0.267	0.267	0.000	0.000	0.000	0.000
63	B	61	LEU	0	-0.054	-0.034	27.619	0.490	0.490	0.000	0.000	0.000	0.000
64	B	62	LYS	1	0.992	1.001	29.514	8.972	8.972	0.000	0.000	0.000	0.000
65	B	64	ILE	0	-0.016	-0.017	34.425	0.078	0.078	0.000	0.000	0.000	0.000
66	B	65	ARG	1	0.968	0.979	38.191	7.307	7.307	0.000	0.000	0.000	0.000
67	B	66	ASP	-1	-0.840	-0.911	41.323	-7.499	-7.499	0.000	0.000	0.000	0.000
68	B	67	PRO	0	0.048	0.004	41.922	0.156	0.156	0.000	0.000	0.000	0.000
69	B	68	ALA	0	0.046	0.035	45.145	0.164	0.164	0.000	0.000	0.000	0.000
70	B	69	LEU	0	-0.036	-0.022	43.878	0.140	0.140	0.000	0.000	0.000	0.000
71	B	70	VAL	0	-0.042	-0.016	45.155	0.075	0.075	0.000	0.000	0.000	0.000
72	B	71	HIS	0	0.013	0.009	47.882	0.183	0.183	0.000	0.000	0.000	0.000
73	B	72	GLN	0	-0.013	-0.006	50.506	0.032	0.032	0.000	0.000	0.000	0.000
74	B	73	ARG	1	0.853	0.927	49.258	6.283	6.283	0.000	0.000	0.000	0.000
75	B	74	PRO	0	0.039	0.030	49.965	-0.126	-0.126	0.000	0.000	0.000	0.000
76	B	75	ALA	0	-0.013	-0.006	48.355	0.058	0.058	0.000	0.000	0.000	0.000
77	B	76	PRO	0	0.001	-0.003	49.938	-0.016	-0.016	0.000	0.000	0.000	0.000
78	B	77	PRO	0	-0.058	-0.017	46.393	-0.129	-0.129	0.000	0.000	0.000	0.000
79	B	78	SER	-1	-0.923	-0.955	44.105	-7.113	-7.113	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-2:ALA)