FMO DATABASE

FMODB ID: 1539Z

Calculation Name: 1HQB-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HQB

Chain ID: A

ChEMBL ID:

UniProt ID: Q03AZ0

Base Structure: SolutionNMR

Registration Date: 2025-10-03

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	80
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-503843.209476
FMO2-HF: Nuclear repulsion	473271.385426
FMO2-HF: Total energy	-30571.82405
FMO2-MP2: Total energy	-30661.992292

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:ALA)

Summations of interaction energy for fragment #1(A: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.
-165.882	-164.58	-0.007	-0.343	-0.95	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.906

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

Sort

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].
3	A	4	GLU	-1	-0.893	-0.946	3.849	-55.155	-54.089	-0.005	-0.292	-0.768
4	A	5	ALA	0	-0.031	-0.022	5.185	6.761	6.881	-0.001	-0.008	-0.111
77	A	78	GLU	-1	-0.942	-0.973	4.384	-61.802	-61.686	-0.001	-0.043	-0.071
5	A	6	ILE	0	0.078	0.058	6.030	4.066	4.066	0.000	0.000	0.000
6	A	7	LYS	1	0.919	0.953	5.481	52.912	52.912	0.000	0.000	0.000
7	A	8	ASN	0	-0.038	-0.030	7.472	4.881	4.881	0.000	0.000	0.000
8	A	9	GLY	0	0.056	0.038	10.206	2.552	2.552	0.000	0.000	0.000
9	A	10	VAL	0	0.014	0.002	10.515	2.179	2.179	0.000	0.000	0.000
10	A	11	LEU	0	-0.039	-0.017	11.686	1.803	1.803	0.000	0.000	0.000
11	A	12	ASP	-1	-0.948	-0.972	13.671	-17.206	-17.206	0.000	0.000	0.000
12	A	13	ILE	0	0.027	0.016	15.095	1.391	1.391	0.000	0.000	0.000
13	A	14	LEU	0	-0.035	-0.019	14.822	1.158	1.158	0.000	0.000	0.000
14	A	15	ALA	0	-0.018	-0.019	17.862	1.017	1.017	0.000	0.000	0.000
15	A	16	ASP	-1	-0.926	-0.958	19.766	-13.192	-13.192	0.000	0.000	0.000
16	A	17	LEU	0	-0.076	-0.035	20.257	0.771	0.771	0.000	0.000	0.000
17	A	18	THR	0	-0.070	-0.046	21.834	0.653	0.653	0.000	0.000	0.000
18	A	19	GLY	0	0.030	0.038	23.894	0.592	0.592	0.000	0.000	0.000
19	A	20	SER	0	-0.059	-0.050	23.761	0.732	0.732	0.000	0.000	0.000
20	A	21	ASP	-1	-0.955	-0.982	21.757	-13.874	-13.874	0.000	0.000	0.000
21	A	22	ASP	-1	-0.935	-0.961	21.592	-13.252	-13.252	0.000	0.000	0.000
22	A	23	VAL	0	0.020	0.009	17.937	-0.532	-0.532	0.000	0.000	0.000
23	A	24	LYS	1	0.969	1.001	16.898	16.146	16.146	0.000	0.000	0.000
24	A	25	LYS	1	0.867	0.940	16.927	16.522	16.522	0.000	0.000	0.000
25	A	26	ASN	0	-0.016	-0.028	17.333	-1.128	-1.128	0.000	0.000	0.000
26	A	27	LEU	0	0.014	-0.003	12.952	-0.060	-0.060	0.000	0.000	0.000
27	A	28	ASP	-1	-0.909	-0.971	16.282	-17.282	-17.282	0.000	0.000	0.000
28	A	29	LEU	0	-0.017	0.001	19.283	0.706	0.706	0.000	0.000	0.000
29	A	30	ASN	0	-0.038	-0.030	21.292	-0.882	-0.882	0.000	0.000	0.000
30	A	31	LEU	0	0.032	0.026	19.147	0.553	0.553	0.000	0.000	0.000
31	A	32	PHE	0	-0.034	-0.009	23.606	0.443	0.443	0.000	0.000	0.000
32	A	33	GLU	-1	-0.954	-0.968	26.792	-10.562	-10.562	0.000	0.000	0.000
33	A	34	THR	0	-0.060	-0.050	25.560	0.359	0.359	0.000	0.000	0.000
34	A	35	GLY	0	-0.025	-0.014	28.037	0.209	0.209	0.000	0.000	0.000
35	A	36	LEU	0	-0.027	-0.009	24.365	0.128	0.128	0.000	0.000	0.000
36	A	37	LEU	0	0.012	-0.002	22.582	-0.270	-0.270	0.000	0.000	0.000
37	A	38	ASP	-1	-0.933	-0.941	26.616	-9.969	-9.969	0.000	0.000	0.000
38	A	39	SER	0	-0.033	-0.048	27.657	-0.036	-0.036	0.000	0.000	0.000
39	A	40	MET	0	0.011	-0.004	26.768	-0.327	-0.327	0.000	0.000	0.000
40	A	41	GLY	0	0.078	0.046	25.310	-0.173	-0.173	0.000	0.000	0.000
41	A	42	THR	0	0.051	0.019	22.279	-0.672	-0.672	0.000	0.000	0.000
42	A	43	VAL	0	-0.038	-0.011	22.400	-0.389	-0.389	0.000	0.000	0.000
43	A	44	GLN	0	0.001	0.007	23.156	0.201	0.201	0.000	0.000	0.000
44	A	45	LEU	0	0.013	0.013	17.447	-0.498	-0.498	0.000	0.000	0.000
45	A	46	LEU	0	0.015	-0.002	18.185	-0.915	-0.915	0.000	0.000	0.000
46	A	47	LEU	0	-0.023	0.003	19.316	-0.258	-0.258	0.000	0.000	0.000
47	A	48	GLU	-1	-0.885	-0.963	17.720	-15.609	-15.609	0.000	0.000	0.000
48	A	49	LEU	0	-0.046	-0.031	13.216	-1.083	-1.083	0.000	0.000	0.000
49	A	50	GLN	0	-0.057	-0.016	14.901	-0.330	-0.330	0.000	0.000	0.000
50	A	51	SER	0	-0.060	-0.019	17.482	0.167	0.167	0.000	0.000	0.000
51	A	52	GLN	0	-0.051	-0.038	13.697	-0.044	-0.044	0.000	0.000	0.000
52	A	53	PHE	0	-0.051	-0.017	9.713	-1.968	-1.968	0.000	0.000	0.000
53	A	54	GLY	0	0.006	0.029	12.160	-0.577	-0.577	0.000	0.000	0.000
54	A	55	VAL	0	-0.013	-0.004	13.669	0.464	0.464	0.000	0.000	0.000
55	A	56	ASP	-1	-0.883	-0.942	15.166	-14.200	-14.200	0.000	0.000	0.000
56	A	57	ALA	0	-0.042	-0.012	17.686	-0.080	-0.080	0.000	0.000	0.000
57	A	58	PRO	0	-0.041	-0.022	19.223	0.636	0.636	0.000	0.000	0.000
58	A	59	VAL	0	0.038	0.000	22.610	-0.210	-0.210	0.000	0.000	0.000
59	A	60	SER	0	-0.047	-0.032	25.214	0.099	0.099	0.000	0.000	0.000
60	A	61	GLU	-1	-0.938	-0.973	27.423	-9.558	-9.558	0.000	0.000	0.000
61	A	62	PHE	0	-0.036	0.013	22.588	-0.196	-0.196	0.000	0.000	0.000
62	A	63	ASP	-1	-0.837	-0.922	21.796	-12.858	-12.858	0.000	0.000	0.000
63	A	64	ARG	1	0.944	0.958	22.376	10.796	10.796	0.000	0.000	0.000
64	A	65	LYS	1	0.913	0.959	22.192	12.457	12.457	0.000	0.000	0.000
65	A	66	GLU	-1	-0.826	-0.912	16.507	-18.173	-18.173	0.000	0.000	0.000
66	A	67	TRP	0	0.021	-0.013	16.029	-0.826	-0.826	0.000	0.000	0.000
67	A	68	ASP	-1	-0.831	-0.914	20.273	-13.101	-13.101	0.000	0.000	0.000
68	A	69	THR	0	0.030	0.023	18.240	-0.190	-0.190	0.000	0.000	0.000
69	A	70	PRO	0	-0.002	0.020	15.366	-0.744	-0.744	0.000	0.000	0.000
70	A	71	ASN	0	-0.003	-0.016	12.940	-3.124	-3.124	0.000	0.000	0.000
71	A	72	LYS	1	0.845	0.953	12.824	15.144	15.144	0.000	0.000	0.000
72	A	73	ILE	0	0.053	0.040	14.145	-0.634	-0.634	0.000	0.000	0.000
73	A	74	ILE	0	-0.005	-0.011	8.486	-1.273	-1.273	0.000	0.000	0.000
74	A	75	ALA	0	-0.019	-0.014	9.687	-2.332	-2.332	0.000	0.000	0.000
75	A	76	LYS	1	0.809	0.891	10.702	17.370	17.370	0.000	0.000	0.000
76	A	77	VAL	0	-0.004	0.003	8.830	0.542	0.542	0.000	0.000	0.000
78	A	79	GLN	0	-0.149	-0.089	7.498	-0.064	-0.064	0.000	0.000	0.000
79	A	80	ALA	0	-0.069	-0.038	9.876	2.474	2.474	0.000	0.000	0.000
80	A	81	GLN	-1	-0.972	-0.961	6.577	-27.158	-27.158	0.000	0.000	0.000

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