FMO DATABASE

FMODB ID: RLZL8

Calculation Name: 5C8H-A-Xray547

Preferred Name:

Target Type:

Ligand Name: unknown atom or ion

Ligand 3-letter code: UNX

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5C8H

Chain ID: A

ChEMBL ID:

UniProt ID: Q13416

Base Structure: X-ray

Registration Date: 2025-10-05

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	105
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-844639.027601
FMO2-HF: Nuclear repulsion	802763.821605
FMO2-HF: Total energy	-41875.205997
FMO2-MP2: Total energy	-41999.897342

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:471:SER)

Summations of interaction energy for fragment #1(A:471:SER)

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.
-119.426	-113.973	19.382	-13.21	-11.625	-0.081

Interaction energy analysis for fragmet #1(A:471:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.809 / q_NPA : 0.893

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	473	PRO	0	0.056	0.027	3.852	3.175	4.543	-0.011	-0.556	-0.801	0.001
91	A	561	VAL	0	-0.054	-0.039	2.866	-14.628	-11.744	0.905	-1.668	-2.121	0.005
92	A	562	ASP	-1	-0.814	-0.899	1.849	-98.129	-97.194	18.475	-10.896	-8.514	-0.087
93	A	563	ASN	0	0.066	0.012	3.510	1.879	2.010	0.014	-0.062	-0.083	0.000
95	A	565	THR	0	0.003	-0.001	4.098	-0.919	-0.784	-0.001	-0.028	-0.106	0.000
4	A	474	LEU	0	0.125	0.054	6.099	2.157	2.157	0.000	0.000	0.000	0.000
5	A	475	SER	0	0.006	0.023	8.416	1.229	1.229	0.000	0.000	0.000	0.000
6	A	476	SER	0	0.010	-0.010	8.512	2.385	2.385	0.000	0.000	0.000	0.000
7	A	477	LEU	0	0.007	0.015	6.931	1.261	1.261	0.000	0.000	0.000	0.000
8	A	478	THR	0	0.041	0.003	9.550	2.156	2.156	0.000	0.000	0.000	0.000
9	A	479	HIS	0	-0.055	-0.033	12.856	1.854	1.854	0.000	0.000	0.000	0.000
10	A	480	VAL	0	0.019	0.021	11.594	1.210	1.210	0.000	0.000	0.000	0.000
11	A	481	LEU	0	0.048	0.032	11.639	1.729	1.729	0.000	0.000	0.000	0.000
12	A	482	ARG	1	0.918	0.972	15.287	16.282	16.282	0.000	0.000	0.000	0.000
13	A	483	SER	0	-0.112	-0.054	17.678	0.948	0.948	0.000	0.000	0.000	0.000
14	A	484	LEU	0	0.038	0.039	15.917	0.591	0.591	0.000	0.000	0.000	0.000
15	A	485	THR	0	0.023	0.011	20.151	0.380	0.380	0.000	0.000	0.000	0.000
16	A	486	PRO	0	0.024	-0.004	21.155	-0.542	-0.542	0.000	0.000	0.000	0.000
17	A	487	ASN	0	0.012	0.007	21.646	-0.362	-0.362	0.000	0.000	0.000	0.000
18	A	488	ALA	0	0.007	0.021	18.823	-0.331	-0.331	0.000	0.000	0.000	0.000
19	A	489	ARG	1	0.888	0.918	16.780	14.117	14.117	0.000	0.000	0.000	0.000
20	A	490	GLY	0	0.008	0.014	17.247	-0.502	-0.502	0.000	0.000	0.000	0.000
21	A	491	ILE	0	-0.002	-0.013	17.869	-0.260	-0.260	0.000	0.000	0.000	0.000
22	A	492	PHE	0	-0.001	-0.010	9.283	-0.523	-0.523	0.000	0.000	0.000	0.000
23	A	493	ARG	1	0.887	0.916	14.164	14.383	14.383	0.000	0.000	0.000	0.000
24	A	494	LEU	0	0.013	0.016	15.663	-0.176	-0.176	0.000	0.000	0.000	0.000
25	A	495	LEU	0	-0.045	-0.028	13.414	0.063	0.063	0.000	0.000	0.000	0.000
26	A	496	ILE	0	-0.012	-0.006	10.455	-0.548	-0.548	0.000	0.000	0.000	0.000
27	A	497	LYS	1	0.872	0.941	12.845	14.265	14.265	0.000	0.000	0.000	0.000
28	A	498	TYR	0	-0.006	-0.010	15.905	0.282	0.282	0.000	0.000	0.000	0.000
29	A	499	GLN	0	-0.005	0.004	8.325	1.488	1.488	0.000	0.000	0.000	0.000
30	A	500	LEU	0	-0.027	-0.013	9.861	-0.589	-0.589	0.000	0.000	0.000	0.000
31	A	501	ASP	-1	-0.817	-0.899	13.371	-14.784	-14.784	0.000	0.000	0.000	0.000
32	A	502	ASN	0	-0.103	-0.064	15.945	1.406	1.406	0.000	0.000	0.000	0.000
33	A	503	GLN	0	-0.008	0.004	11.330	-1.726	-1.726	0.000	0.000	0.000	0.000
34	A	504	ASP	-1	-0.906	-0.945	14.192	-17.999	-17.999	0.000	0.000	0.000	0.000
35	A	505	ASN	0	-0.005	-0.002	16.851	0.976	0.976	0.000	0.000	0.000	0.000
36	A	506	PRO	0	-0.011	-0.018	17.150	-0.448	-0.448	0.000	0.000	0.000	0.000
37	A	507	SER	0	-0.039	-0.013	18.233	0.075	0.075	0.000	0.000	0.000	0.000
38	A	508	TYR	0	-0.005	0.006	14.333	0.776	0.776	0.000	0.000	0.000	0.000
39	A	509	ILE	0	-0.028	-0.021	16.288	-1.099	-1.099	0.000	0.000	0.000	0.000
40	A	510	GLY	0	0.027	0.013	16.194	-0.702	-0.702	0.000	0.000	0.000	0.000
41	A	511	LEU	0	0.015	0.022	16.771	0.808	0.808	0.000	0.000	0.000	0.000
42	A	512	SER	0	0.017	0.014	19.134	-0.441	-0.441	0.000	0.000	0.000	0.000
43	A	513	PHE	0	-0.005	-0.013	21.352	0.083	0.083	0.000	0.000	0.000	0.000
44	A	514	GLN	0	0.018	-0.010	22.332	0.190	0.190	0.000	0.000	0.000	0.000
45	A	515	ASP	-1	-0.854	-0.904	23.598	-12.182	-12.182	0.000	0.000	0.000	0.000
46	A	516	PHE	0	0.048	0.011	18.035	0.106	0.106	0.000	0.000	0.000	0.000
47	A	517	TYR	0	-0.010	-0.007	22.244	0.117	0.117	0.000	0.000	0.000	0.000
48	A	518	GLN	0	-0.026	-0.020	24.838	0.257	0.257	0.000	0.000	0.000	0.000
49	A	519	GLN	0	0.011	-0.007	22.886	0.243	0.243	0.000	0.000	0.000	0.000
50	A	520	CYS	0	-0.033	-0.022	21.907	-0.102	-0.102	0.000	0.000	0.000	0.000
51	A	521	ARG	1	0.846	0.925	24.369	9.939	9.939	0.000	0.000	0.000	0.000
52	A	522	GLU	-1	-0.885	-0.920	27.773	-9.928	-9.928	0.000	0.000	0.000	0.000
53	A	523	ALA	0	-0.012	0.004	24.643	0.162	0.162	0.000	0.000	0.000	0.000
54	A	524	PHE	0	-0.049	-0.028	26.574	0.004	0.004	0.000	0.000	0.000	0.000
55	A	525	LEU	0	-0.023	0.009	21.566	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	526	VAL	0	-0.029	-0.023	24.652	-0.127	-0.127	0.000	0.000	0.000	0.000
57	A	527	ASN	0	0.007	-0.005	26.787	0.193	0.193	0.000	0.000	0.000	0.000
58	A	528	SER	0	0.025	0.021	28.475	0.193	0.193	0.000	0.000	0.000	0.000
59	A	529	ASP	-1	-0.784	-0.856	27.126	-11.503	-11.503	0.000	0.000	0.000	0.000
60	A	530	LEU	0	0.043	0.009	25.863	-0.462	-0.462	0.000	0.000	0.000	0.000
61	A	531	THR	0	0.008	-0.013	25.609	-0.393	-0.393	0.000	0.000	0.000	0.000
62	A	532	LEU	0	0.060	0.045	20.543	-0.444	-0.444	0.000	0.000	0.000	0.000
63	A	533	ARG	1	0.822	0.889	21.162	11.289	11.289	0.000	0.000	0.000	0.000
64	A	534	ALA	0	-0.007	0.009	21.203	-0.584	-0.584	0.000	0.000	0.000	0.000
65	A	535	GLN	0	-0.023	-0.017	17.997	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	536	LEU	0	0.013	-0.004	16.541	-0.948	-0.948	0.000	0.000	0.000	0.000
67	A	537	THR	0	-0.047	-0.037	16.108	-1.045	-1.045	0.000	0.000	0.000	0.000
68	A	538	GLU	-1	-0.868	-0.931	16.595	-16.355	-16.355	0.000	0.000	0.000	0.000
69	A	539	PHE	0	-0.009	-0.015	12.979	-1.160	-1.160	0.000	0.000	0.000	0.000
70	A	540	ARG	1	0.920	0.964	11.939	17.710	17.710	0.000	0.000	0.000	0.000
71	A	541	ASP	-1	-0.934	-0.958	12.182	-19.991	-19.991	0.000	0.000	0.000	0.000
72	A	542	HIS	0	-0.024	-0.009	11.696	-1.938	-1.938	0.000	0.000	0.000	0.000
73	A	543	LYS	1	0.871	0.930	7.421	29.731	29.731	0.000	0.000	0.000	0.000
74	A	544	LEU	0	0.023	0.015	7.240	-3.814	-3.814	0.000	0.000	0.000	0.000
75	A	545	ILE	0	0.001	-0.005	9.074	0.457	0.457	0.000	0.000	0.000	0.000
76	A	546	ARG	1	0.851	0.910	8.665	24.291	24.291	0.000	0.000	0.000	0.000
77	A	547	THR	0	-0.017	-0.014	11.283	0.425	0.425	0.000	0.000	0.000	0.000
78	A	548	LYS	1	0.909	0.954	14.589	16.204	16.204	0.000	0.000	0.000	0.000
79	A	549	LYS	1	0.848	0.930	16.773	13.945	13.945	0.000	0.000	0.000	0.000
80	A	550	GLY	0	0.070	0.039	20.463	-0.469	-0.469	0.000	0.000	0.000	0.000
81	A	551	THR	0	-0.016	-0.025	22.410	0.051	0.051	0.000	0.000	0.000	0.000
82	A	552	ASP	-1	-0.788	-0.869	24.805	-12.024	-12.024	0.000	0.000	0.000	0.000
83	A	553	GLY	0	-0.007	0.005	24.808	0.309	0.309	0.000	0.000	0.000	0.000
84	A	554	VAL	0	-0.052	-0.024	23.095	-0.139	-0.139	0.000	0.000	0.000	0.000
85	A	555	GLU	-1	-0.841	-0.904	18.760	-15.973	-15.973	0.000	0.000	0.000	0.000
86	A	556	TYR	0	-0.059	-0.058	18.219	0.414	0.414	0.000	0.000	0.000	0.000
87	A	557	LEU	0	-0.049	-0.031	15.148	-0.941	-0.941	0.000	0.000	0.000	0.000
88	A	558	LEU	0	0.020	0.019	10.967	0.127	0.127	0.000	0.000	0.000	0.000
89	A	559	ILE	0	0.053	0.025	7.114	-0.271	-0.271	0.000	0.000	0.000	0.000
90	A	560	PRO	0	-0.100	-0.028	5.334	-0.713	-0.713	0.000	0.000	0.000	0.000
94	A	564	GLY	0	0.018	0.037	6.167	2.737	2.737	0.000	0.000	0.000	0.000
96	A	566	LEU	0	-0.034	-0.026	5.924	2.385	2.385	0.000	0.000	0.000	0.000
97	A	567	THR	0	0.022	-0.001	8.142	2.373	2.373	0.000	0.000	0.000	0.000
98	A	568	ASP	-1	-0.860	-0.929	8.730	-23.683	-23.683	0.000	0.000	0.000	0.000
99	A	569	PHE	0	-0.041	-0.041	9.769	0.990	0.990	0.000	0.000	0.000	0.000
100	A	570	LEU	0	-0.009	-0.013	11.459	1.245	1.245	0.000	0.000	0.000	0.000
101	A	571	GLU	-1	-0.911	-0.960	13.885	-17.560	-17.560	0.000	0.000	0.000	0.000
102	A	572	LYS	1	0.818	0.920	12.547	19.909	19.909	0.000	0.000	0.000	0.000
103	A	573	GLU	-1	-0.906	-0.941	15.267	-15.774	-15.774	0.000	0.000	0.000	0.000
104	A	574	GLU	-1	-1.051	-1.023	17.503	-12.105	-12.105	0.000	0.000	0.000	0.000
105	A	575	GLU	-2	-1.915	-1.931	19.261	-25.976	-25.976	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:471:SER)