FMO DATABASE

FMODB ID: Z7GNN

Calculation Name: 1H3O-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1H3O

Chain ID: B

ChEMBL ID:

UniProt ID: Q16514

Base Structure: X-ray

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	74
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-440151.589991
FMO2-HF: Nuclear repulsion	408964.216257
FMO2-HF: Total energy	-31187.373734
FMO2-MP2: Total energy	-31276.564661

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:55:HIS)

Summations of interaction energy for fragment #1(A:55:HIS)

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.
-131.176	-129.319	0.014	-0.619	-1.253	0.001

Interaction energy analysis for fragmet #1(A:55:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.919

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	57	VAL	0	0.030	0.020	3.852	-0.626	1.231	0.014	-0.619	-1.253	0.001
4	A	58	LEU	0	0.008	0.014	5.953	4.602	4.602	0.000	0.000	0.000	0.000
5	A	59	THR	0	-0.010	-0.024	6.738	-0.722	-0.722	0.000	0.000	0.000	0.000
6	A	60	LYS	1	0.868	0.920	9.108	22.139	22.139	0.000	0.000	0.000	0.000
7	A	61	LYS	1	0.820	0.895	11.774	17.985	17.985	0.000	0.000	0.000	0.000
8	A	62	LYS	1	0.935	0.961	11.773	22.536	22.536	0.000	0.000	0.000	0.000
9	A	63	LEU	0	0.038	0.028	13.310	0.698	0.698	0.000	0.000	0.000	0.000
10	A	64	GLN	0	-0.026	-0.033	15.150	1.263	1.263	0.000	0.000	0.000	0.000
11	A	65	ASP	-1	-0.860	-0.911	16.057	-16.240	-16.240	0.000	0.000	0.000	0.000
12	A	66	LEU	0	0.006	0.015	17.733	0.644	0.644	0.000	0.000	0.000	0.000
13	A	67	VAL	0	0.022	0.006	19.331	0.586	0.586	0.000	0.000	0.000	0.000
14	A	68	ARG	1	0.829	0.920	21.152	13.684	13.684	0.000	0.000	0.000	0.000
15	A	69	GLU	-1	-0.991	-0.991	22.209	-13.432	-13.432	0.000	0.000	0.000	0.000
16	A	70	VAL	0	-0.053	-0.017	23.746	0.519	0.519	0.000	0.000	0.000	0.000
17	A	71	ASP	-1	-0.834	-0.930	25.513	-10.156	-10.156	0.000	0.000	0.000	0.000
18	A	72	PRO	0	-0.030	-0.007	25.871	-0.346	-0.346	0.000	0.000	0.000	0.000
19	A	73	ASN	0	-0.160	-0.093	26.489	0.018	0.018	0.000	0.000	0.000	0.000
20	A	74	GLU	-1	-0.875	-0.926	25.176	-11.999	-11.999	0.000	0.000	0.000	0.000
21	A	75	GLN	0	-0.113	-0.060	19.633	-0.232	-0.232	0.000	0.000	0.000	0.000
22	A	76	LEU	0	0.017	0.012	19.404	0.347	0.347	0.000	0.000	0.000	0.000
23	A	77	ASP	-1	-0.836	-0.933	21.564	-14.151	-14.151	0.000	0.000	0.000	0.000
24	A	78	GLU	-1	-0.875	-0.921	16.263	-18.426	-18.426	0.000	0.000	0.000	0.000
25	A	79	ASP	-1	-0.872	-0.931	17.032	-16.615	-16.615	0.000	0.000	0.000	0.000
26	A	80	VAL	0	-0.061	-0.036	17.492	-0.601	-0.601	0.000	0.000	0.000	0.000
27	A	81	GLU	-1	-0.852	-0.926	15.582	-18.573	-18.573	0.000	0.000	0.000	0.000
28	A	82	GLU	-1	-0.820	-0.919	12.470	-22.889	-22.889	0.000	0.000	0.000	0.000
29	A	83	MET	0	-0.049	-0.011	12.801	-1.222	-1.222	0.000	0.000	0.000	0.000
30	A	84	LEU	0	-0.007	-0.012	14.519	-0.594	-0.594	0.000	0.000	0.000	0.000
31	A	85	LEU	0	-0.054	-0.028	9.694	-0.999	-0.999	0.000	0.000	0.000	0.000
32	A	86	GLN	0	0.005	0.010	9.964	-1.736	-1.736	0.000	0.000	0.000	0.000
33	A	87	ILE	0	0.007	0.001	11.013	-0.388	-0.388	0.000	0.000	0.000	0.000
34	A	88	ALA	0	-0.023	-0.007	10.851	0.555	0.555	0.000	0.000	0.000	0.000
35	A	89	ASP	-1	-0.929	-0.965	6.577	-44.699	-44.699	0.000	0.000	0.000	0.000
36	A	90	ASP	-1	-0.891	-0.951	9.079	-22.645	-22.645	0.000	0.000	0.000	0.000
37	A	91	PHE	0	-0.036	-0.004	12.285	1.473	1.473	0.000	0.000	0.000	0.000
38	A	92	ILE	0	-0.012	-0.012	8.552	0.840	0.840	0.000	0.000	0.000	0.000
39	A	93	GLU	-1	-0.900	-0.937	9.905	-26.500	-26.500	0.000	0.000	0.000	0.000
40	A	94	SER	0	-0.038	-0.044	11.379	2.061	2.061	0.000	0.000	0.000	0.000
41	A	95	VAL	0	-0.006	-0.001	14.685	1.392	1.392	0.000	0.000	0.000	0.000
42	A	96	VAL	0	-0.008	-0.005	11.594	1.288	1.288	0.000	0.000	0.000	0.000
43	A	97	THR	0	-0.007	-0.001	13.316	1.530	1.530	0.000	0.000	0.000	0.000
44	A	98	ALA	0	-0.019	-0.007	15.569	1.209	1.209	0.000	0.000	0.000	0.000
45	A	99	ALA	0	0.008	0.004	17.389	0.983	0.983	0.000	0.000	0.000	0.000
46	A	100	CYS	0	-0.036	-0.033	15.773	0.681	0.681	0.000	0.000	0.000	0.000
47	A	101	GLN	0	-0.047	-0.015	18.710	1.345	1.345	0.000	0.000	0.000	0.000
48	A	102	LEU	0	-0.017	-0.005	21.582	0.875	0.875	0.000	0.000	0.000	0.000
49	A	103	ALA	0	0.008	0.017	21.198	0.663	0.663	0.000	0.000	0.000	0.000
50	A	104	ARG	1	0.983	0.986	22.489	13.434	13.434	0.000	0.000	0.000	0.000
51	A	105	HIS	0	-0.037	-0.009	24.297	0.575	0.575	0.000	0.000	0.000	0.000
52	A	106	ARG	1	0.716	0.812	23.406	13.357	13.357	0.000	0.000	0.000	0.000
53	A	107	LYS	1	0.830	0.919	27.739	10.658	10.658	0.000	0.000	0.000	0.000
54	A	108	SER	0	-0.004	0.018	23.894	0.198	0.198	0.000	0.000	0.000	0.000
55	A	109	SER	0	-0.010	-0.016	22.574	-0.151	-0.151	0.000	0.000	0.000	0.000
56	A	110	THR	0	-0.032	-0.009	20.215	-0.796	-0.796	0.000	0.000	0.000	0.000
57	A	111	LEU	0	0.038	0.016	15.516	0.671	0.671	0.000	0.000	0.000	0.000
58	A	112	GLU	-1	-0.848	-0.905	19.072	-12.948	-12.948	0.000	0.000	0.000	0.000
59	A	113	VAL	0	0.043	0.010	19.612	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	114	LYS	1	0.919	0.951	20.972	12.951	12.951	0.000	0.000	0.000	0.000
61	A	115	ASP	-1	-0.737	-0.852	20.824	-13.466	-13.466	0.000	0.000	0.000	0.000
62	A	116	VAL	0	0.031	0.004	17.341	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	117	GLN	0	-0.032	-0.020	20.016	-0.140	-0.140	0.000	0.000	0.000	0.000
64	A	118	LEU	0	-0.011	-0.002	23.070	0.307	0.307	0.000	0.000	0.000	0.000
65	A	119	HIS	0	0.005	-0.009	18.933	0.259	0.259	0.000	0.000	0.000	0.000
66	A	120	LEU	0	0.037	0.010	18.516	0.197	0.197	0.000	0.000	0.000	0.000
67	A	121	GLU	-1	-0.835	-0.904	22.385	-11.126	-11.126	0.000	0.000	0.000	0.000
68	A	122	ARG	1	0.864	0.921	25.820	11.291	11.291	0.000	0.000	0.000	0.000
69	A	123	GLN	0	-0.064	-0.029	22.600	0.396	0.396	0.000	0.000	0.000	0.000
70	A	124	TRP	0	0.009	0.009	18.199	-0.070	-0.070	0.000	0.000	0.000	0.000
71	A	125	ASN	0	-0.041	0.003	23.927	0.301	0.301	0.000	0.000	0.000	0.000
72	A	126	MET	0	-0.025	-0.001	19.851	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	127	TRP	0	-0.073	-0.049	24.774	-0.082	-0.082	0.000	0.000	0.000	0.000
74	A	128	ILE	-1	-0.936	-0.957	20.343	-13.025	-13.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:HIS)