FMO DATABASE

FMODB ID: 8KVYY

Calculation Name: 1HX2-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HX2

Chain ID: A

ChEMBL ID:

UniProt ID: Q90248

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	55
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-314716.50758
FMO2-HF: Nuclear repulsion	289452.876097
FMO2-HF: Total energy	-25263.631483
FMO2-MP2: Total energy	-25328.539478

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:ASN)

Summations of interaction energy for fragment #1(A:1:ASN)

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.
61.516	64.021	0.01	-1.15	-1.365	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.915

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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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	0.036	0.023	3.494	-0.421	2.084	0.010	-1.150	-1.365	-0.001
4	A	4	CYS	0	-0.039	0.021	5.814	0.932	0.932	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.057	0.039	9.449	-0.010	-0.010	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.052	0.016	12.140	-0.151	-0.151	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.068	0.041	15.025	0.397	0.397	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.074	-0.062	13.604	1.245	1.245	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.005	-0.006	12.397	-0.386	-0.386	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.018	-0.009	8.149	-0.409	-0.409	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.022	-0.026	10.912	1.957	1.957	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.042	0.013	12.229	-0.655	-0.655	0.000	0.000	0.000	0.000
13	A	13	CYS	0	0.018	0.026	13.568	0.358	0.358	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.088	0.048	15.196	0.895	0.895	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.014	-0.010	16.473	-0.941	-0.941	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.035	-0.031	16.682	-0.410	-0.410	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.068	-0.036	18.575	1.133	1.133	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.041	0.027	19.273	0.231	0.231	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.812	0.937	21.112	13.951	13.951	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.047	0.017	22.788	-0.171	-0.171	0.000	0.000	0.000	0.000
21	A	60	CYS	-1	-0.871	-0.906	25.205	-9.194	-9.194	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.831	-0.884	28.283	-10.106	-10.106	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.080	-0.042	27.140	0.053	0.053	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.952	0.977	28.024	9.799	9.799	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.005	-0.003	29.036	-0.321	-0.321	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.913	0.978	24.855	11.088	11.088	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.089	0.038	24.959	-0.290	-0.290	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.040	0.029	20.314	-0.417	-0.417	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.045	-0.009	16.452	0.452	0.452	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.863	-0.925	21.303	-12.707	-12.707	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.978	0.997	22.686	13.005	13.005	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.909	0.929	17.916	16.433	16.433	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.059	-0.035	14.130	-0.058	-0.058	0.000	0.000	0.000	0.000
34	A	36	GLN	0	0.079	0.050	9.360	1.542	1.542	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.878	0.931	9.911	18.576	18.576	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.024	-0.004	12.053	1.032	1.032	0.000	0.000	0.000	0.000
37	A	40	CYS	0	-0.130	-0.008	15.670	-0.132	-0.132	0.000	0.000	0.000	0.000
38	A	41	ILE	0	0.065	0.048	16.962	-0.120	-0.120	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.027	-0.014	19.180	0.716	0.716	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.036	0.019	21.916	0.301	0.301	0.000	0.000	0.000	0.000
41	A	44	THR	0	-0.076	-0.042	21.359	0.253	0.253	0.000	0.000	0.000	0.000
42	A	45	VAL	0	-0.007	-0.027	23.101	-0.129	-0.129	0.000	0.000	0.000	0.000
43	A	46	LEU	0	0.012	0.001	18.168	0.110	0.110	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.962	0.972	21.603	11.763	11.763	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.036	-0.034	23.409	0.633	0.633	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.805	0.868	23.340	10.346	10.346	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.881	-0.929	18.915	-15.420	-15.420	0.000	0.000	0.000	0.000
48	A	51	SER	0	-0.020	0.008	20.230	0.262	0.262	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.020	-0.030	15.591	-0.889	-0.889	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.821	-0.926	16.843	-13.899	-13.899	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.075	0.050	20.959	0.077	0.077	0.000	0.000	0.000	0.000
52	A	56	HIS	0	0.068	0.014	24.491	0.054	0.054	0.000	0.000	0.000	0.000
53	A	57	PRO	0	0.020	-0.005	26.905	0.200	0.200	0.000	0.000	0.000	0.000
54	A	58	SER	0	0.001	-0.006	29.715	0.142	0.142	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.879	0.945	26.260	10.816	10.816	0.000	0.000	0.000	0.000

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