FMO DATABASE

FMODB ID: 5G93Z

Calculation Name: 5HYD-C-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5HYD

Chain ID: C

ChEMBL ID:

UniProt ID: Q8WXG8

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	93
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-694993.827607
FMO2-HF: Nuclear repulsion	655510.237341
FMO2-HF: Total energy	-39483.590266
FMO2-MP2: Total energy	-39595.826256

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(C:2:PRO)

Summations of interaction energy for fragment #1(C:2:PRO)

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.
-59.557	-52.939	8.904	-6.931	-8.588	-0.067

Interaction energy analysis for fragmet #1(C:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / q_NPA : 0.909

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	C	4	GLN	0	0.071	0.021	3.187	-4.323	-2.212	0.057	-1.123	-1.045	-0.004
5	C	6	GLU	-1	-0.834	-0.912	2.197	-77.820	-75.181	6.750	-4.719	-4.669	-0.053
6	C	7	MET	0	0.009	-0.002	2.129	-0.687	0.959	2.098	-1.046	-2.697	-0.010
7	C	8	ALA	0	0.029	0.039	4.204	4.725	4.827	0.000	-0.039	-0.063	0.000
9	C	10	ASP	-1	-0.882	-0.944	4.894	-35.873	-35.753	-0.001	-0.004	-0.114	0.000
4	C	5	LEU	0	0.027	0.018	5.774	1.989	1.989	0.000	0.000	0.000	0.000
8	C	9	MET	0	0.021	0.009	7.207	3.192	3.192	0.000	0.000	0.000	0.000
10	C	11	THR	0	-0.009	-0.012	7.365	3.290	3.290	0.000	0.000	0.000	0.000
11	C	12	MET	0	0.013	0.010	9.365	2.590	2.590	0.000	0.000	0.000	0.000
12	C	13	ILE	0	-0.012	-0.006	9.403	1.932	1.932	0.000	0.000	0.000	0.000
13	C	14	ARG	1	0.882	0.929	8.208	30.471	30.471	0.000	0.000	0.000	0.000
14	C	15	ILE	0	0.006	0.012	11.839	1.363	1.363	0.000	0.000	0.000	0.000
15	C	16	PHE	0	0.002	0.005	14.687	1.010	1.010	0.000	0.000	0.000	0.000
16	C	17	HIS	1	0.755	0.846	14.186	19.128	19.128	0.000	0.000	0.000	0.000
17	C	18	ARG	1	0.853	0.927	13.486	18.574	18.574	0.000	0.000	0.000	0.000
18	C	19	TYR	0	-0.016	-0.029	17.607	0.940	0.940	0.000	0.000	0.000	0.000
19	C	20	SER	0	-0.027	-0.014	19.408	0.588	0.588	0.000	0.000	0.000	0.000
20	C	21	GLY	0	-0.025	0.010	21.356	-0.156	-0.156	0.000	0.000	0.000	0.000
21	C	22	LYS	1	0.879	0.935	23.694	10.961	10.961	0.000	0.000	0.000	0.000
22	C	23	GLU	-1	-0.862	-0.921	24.359	-10.976	-10.976	0.000	0.000	0.000	0.000
23	C	24	ARG	1	0.719	0.848	22.195	11.714	11.714	0.000	0.000	0.000	0.000
24	C	25	LYS	1	0.961	0.971	16.267	16.839	16.839	0.000	0.000	0.000	0.000
25	C	26	ARG	1	0.898	0.936	19.357	11.276	11.276	0.000	0.000	0.000	0.000
26	C	27	PHE	0	0.017	0.008	12.971	-0.467	-0.467	0.000	0.000	0.000	0.000
27	C	28	LYS	1	0.863	0.920	18.952	11.920	11.920	0.000	0.000	0.000	0.000
28	C	29	LEU	0	-0.002	0.019	20.706	-0.357	-0.357	0.000	0.000	0.000	0.000
29	C	30	SER	0	-0.036	-0.032	23.490	0.491	0.491	0.000	0.000	0.000	0.000
30	C	31	LYS	1	0.881	0.948	26.436	9.520	9.520	0.000	0.000	0.000	0.000
31	C	32	GLY	0	0.061	0.022	28.184	-0.078	-0.078	0.000	0.000	0.000	0.000
32	C	33	GLU	-1	-0.782	-0.864	23.981	-11.889	-11.889	0.000	0.000	0.000	0.000
33	C	34	LEU	0	0.027	0.009	22.590	-0.470	-0.470	0.000	0.000	0.000	0.000
34	C	35	LYS	1	0.840	0.898	24.558	9.205	9.205	0.000	0.000	0.000	0.000
35	C	36	LEU	0	-0.041	-0.017	24.475	-0.033	-0.033	0.000	0.000	0.000	0.000
36	C	37	LEU	0	0.004	0.001	18.506	-0.218	-0.218	0.000	0.000	0.000	0.000
37	C	38	LEU	0	-0.014	-0.018	22.027	-0.280	-0.280	0.000	0.000	0.000	0.000
38	C	39	GLN	0	-0.032	-0.022	23.832	0.050	0.050	0.000	0.000	0.000	0.000
39	C	40	ARG	1	0.877	0.949	22.270	11.856	11.856	0.000	0.000	0.000	0.000
40	C	41	GLU	-1	-0.800	-0.867	17.148	-16.625	-16.625	0.000	0.000	0.000	0.000
41	C	42	LEU	0	-0.015	-0.004	19.461	-0.575	-0.575	0.000	0.000	0.000	0.000
42	C	43	THR	0	0.014	0.002	22.188	0.270	0.270	0.000	0.000	0.000	0.000
43	C	44	GLU	-1	-0.885	-0.936	24.213	-10.447	-10.447	0.000	0.000	0.000	0.000
44	C	45	PHE	0	0.038	0.026	25.920	0.478	0.478	0.000	0.000	0.000	0.000
45	C	46	LEU	0	0.005	-0.016	27.897	0.364	0.364	0.000	0.000	0.000	0.000
46	C	47	SER	0	-0.007	0.018	30.850	0.447	0.447	0.000	0.000	0.000	0.000
47	C	48	CYS	0	0.007	0.000	26.350	0.656	0.656	0.000	0.000	0.000	0.000
48	C	49	GLN	0	-0.048	-0.042	31.589	0.037	0.037	0.000	0.000	0.000	0.000
49	C	50	LYS	1	0.836	0.909	33.135	8.982	8.982	0.000	0.000	0.000	0.000
50	C	51	GLU	-1	-0.891	-0.922	35.013	-7.939	-7.939	0.000	0.000	0.000	0.000
51	C	52	THR	0	-0.043	-0.016	32.148	0.146	0.146	0.000	0.000	0.000	0.000
52	C	53	GLN	0	0.025	-0.011	34.604	-0.145	-0.145	0.000	0.000	0.000	0.000
53	C	54	LEU	0	0.002	0.008	31.346	0.042	0.042	0.000	0.000	0.000	0.000
54	C	55	VAL	0	0.057	0.015	29.576	-0.075	-0.075	0.000	0.000	0.000	0.000
55	C	56	ASP	-1	-0.829	-0.898	31.927	-8.384	-8.384	0.000	0.000	0.000	0.000
56	C	57	LYS	1	0.907	0.951	34.916	7.905	7.905	0.000	0.000	0.000	0.000
57	C	58	ILE	0	0.006	0.010	28.636	0.003	0.003	0.000	0.000	0.000	0.000
58	C	59	VAL	0	0.001	-0.002	30.894	-0.115	-0.115	0.000	0.000	0.000	0.000
59	C	60	GLN	0	-0.044	-0.032	32.652	0.134	0.134	0.000	0.000	0.000	0.000
60	C	61	ASP	-1	-0.807	-0.893	31.965	-9.317	-9.317	0.000	0.000	0.000	0.000
61	C	62	LEU	0	-0.074	-0.043	27.804	-0.074	-0.074	0.000	0.000	0.000	0.000
62	C	63	ASP	-1	-0.831	-0.894	31.676	-9.150	-9.150	0.000	0.000	0.000	0.000
63	C	64	ALA	0	-0.026	-0.010	34.564	0.116	0.116	0.000	0.000	0.000	0.000
64	C	65	ASN	0	-0.057	-0.032	33.361	0.238	0.238	0.000	0.000	0.000	0.000
65	C	66	LYS	1	0.898	0.952	32.172	8.766	8.766	0.000	0.000	0.000	0.000
66	C	67	ASP	-1	-0.839	-0.933	30.807	-9.635	-9.635	0.000	0.000	0.000	0.000
67	C	68	ASN	0	-0.004	0.009	30.873	-0.169	-0.169	0.000	0.000	0.000	0.000
68	C	69	GLU	-1	-0.824	-0.898	26.229	-11.451	-11.451	0.000	0.000	0.000	0.000
69	C	70	VAL	0	0.048	0.050	23.780	0.183	0.183	0.000	0.000	0.000	0.000
70	C	71	ASP	-1	-0.871	-0.948	22.012	-13.239	-13.239	0.000	0.000	0.000	0.000
71	C	72	PHE	0	0.012	-0.022	13.252	-0.168	-0.168	0.000	0.000	0.000	0.000
72	C	73	ASN	0	-0.052	-0.014	18.614	-0.123	-0.123	0.000	0.000	0.000	0.000
73	C	74	GLU	-1	-0.804	-0.919	20.474	-11.490	-11.490	0.000	0.000	0.000	0.000
74	C	75	PHE	0	-0.030	-0.012	15.604	0.124	0.124	0.000	0.000	0.000	0.000
75	C	76	VAL	0	0.017	0.007	15.959	-0.017	-0.017	0.000	0.000	0.000	0.000
76	C	77	VAL	0	0.001	0.003	18.732	0.068	0.068	0.000	0.000	0.000	0.000
77	C	78	MET	0	-0.015	0.000	22.103	0.425	0.425	0.000	0.000	0.000	0.000
78	C	79	VAL	0	-0.001	-0.009	17.708	0.257	0.257	0.000	0.000	0.000	0.000
79	C	80	ALA	0	0.010	0.015	19.728	0.198	0.198	0.000	0.000	0.000	0.000
80	C	81	ALA	0	0.015	0.009	21.089	0.321	0.321	0.000	0.000	0.000	0.000
81	C	82	LEU	0	0.001	-0.007	24.082	0.437	0.437	0.000	0.000	0.000	0.000
82	C	83	THR	0	-0.068	-0.041	19.615	-0.006	-0.006	0.000	0.000	0.000	0.000
83	C	84	VAL	0	-0.028	-0.011	22.997	-0.016	-0.016	0.000	0.000	0.000	0.000
84	C	85	ALA	0	-0.037	-0.012	25.640	0.383	0.383	0.000	0.000	0.000	0.000
85	C	87	ASN	0	-0.033	-0.020	24.211	-0.303	-0.303	0.000	0.000	0.000	0.000
86	C	88	ASP	-1	-0.789	-0.880	26.376	-10.720	-10.720	0.000	0.000	0.000	0.000
87	C	89	TYR	0	-0.055	-0.027	18.463	-0.295	-0.295	0.000	0.000	0.000	0.000
88	C	90	PHE	0	-0.011	-0.022	21.625	-0.270	-0.270	0.000	0.000	0.000	0.000
89	C	91	VAL	0	-0.022	-0.015	25.124	0.105	0.105	0.000	0.000	0.000	0.000
90	C	92	GLU	-1	-0.789	-0.865	25.963	-10.224	-10.224	0.000	0.000	0.000	0.000
91	C	93	GLN	0	-0.103	-0.052	24.404	-0.234	-0.234	0.000	0.000	0.000	0.000
92	C	94	LEU	0	-0.080	-0.045	27.387	0.172	0.172	0.000	0.000	0.000	0.000
93	C	95	LYS	0	-0.131	-0.059	30.952	0.395	0.395	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:PRO)