FMO DATABASE

FMODB ID: 9RG32

Calculation Name: 1S4Z-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1S4Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q9QWF0

Base Structure: SolutionNMR

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	75
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-433896.505876
FMO2-HF: Nuclear repulsion	403150.057655
FMO2-HF: Total energy	-30746.448221
FMO2-MP2: Total energy	-30834.156691

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:102:HIS)

Summations of interaction energy for fragment #1(A:102: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.
-189.821	-188.531	9.413	-5.734	-4.97	-0.066

Interaction energy analysis for fragmet #1(A:102:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.756 / q_NPA : 1.854

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	104	LYS	1	0.975	0.996	1.833	34.966	36.010	9.414	-5.691	-4.767	-0.066
4	A	105	GLU	-1	-0.886	-0.949	4.102	-52.156	-51.910	-0.001	-0.043	-0.203	0.000
5	A	106	GLU	-1	-0.896	-0.938	6.002	-64.376	-64.376	0.000	0.000	0.000	0.000
6	A	107	SER	0	-0.084	-0.033	7.950	2.907	2.907	0.000	0.000	0.000	0.000
7	A	108	GLU	-1	-0.879	-0.936	9.447	-49.442	-49.442	0.000	0.000	0.000	0.000
8	A	109	LYS	1	0.790	0.881	7.425	67.452	67.452	0.000	0.000	0.000	0.000
9	A	110	PRO	0	-0.016	-0.011	11.621	-0.703	-0.703	0.000	0.000	0.000	0.000
10	A	111	ARG	1	1.031	1.023	12.186	32.609	32.609	0.000	0.000	0.000	0.000
11	A	112	GLY	0	0.073	0.026	13.653	-0.655	-0.655	0.000	0.000	0.000	0.000
12	A	113	PHE	0	0.004	-0.032	15.485	1.712	1.712	0.000	0.000	0.000	0.000
13	A	114	ALA	0	-0.058	-0.001	12.939	1.372	1.372	0.000	0.000	0.000	0.000
14	A	115	ARG	1	0.930	0.947	11.376	43.675	43.675	0.000	0.000	0.000	0.000
15	A	116	GLY	0	0.041	0.040	15.391	1.750	1.750	0.000	0.000	0.000	0.000
16	A	117	LEU	0	-0.055	-0.031	10.170	-0.429	-0.429	0.000	0.000	0.000	0.000
17	A	118	GLU	-1	-0.860	-0.933	14.582	-29.972	-29.972	0.000	0.000	0.000	0.000
18	A	119	PRO	0	0.022	0.009	15.296	-2.293	-2.293	0.000	0.000	0.000	0.000
19	A	120	GLU	-1	-0.866	-0.909	14.051	-36.530	-36.530	0.000	0.000	0.000	0.000
20	A	121	ARG	1	0.954	0.961	17.129	31.209	31.209	0.000	0.000	0.000	0.000
21	A	122	ILE	0	-0.020	0.008	18.835	-1.815	-1.815	0.000	0.000	0.000	0.000
22	A	123	ILE	0	-0.012	-0.013	16.565	0.975	0.975	0.000	0.000	0.000	0.000
23	A	124	GLY	0	0.032	0.012	20.720	-0.063	-0.063	0.000	0.000	0.000	0.000
24	A	125	ALA	0	-0.008	-0.003	21.560	-0.424	-0.424	0.000	0.000	0.000	0.000
25	A	126	THR	0	0.022	0.016	21.605	0.649	0.649	0.000	0.000	0.000	0.000
26	A	127	ASP	-1	-0.865	-0.935	24.328	-21.930	-21.930	0.000	0.000	0.000	0.000
27	A	128	SER	0	-0.019	-0.013	23.264	-0.210	-0.210	0.000	0.000	0.000	0.000
28	A	129	SER	0	-0.020	-0.020	25.336	0.619	0.619	0.000	0.000	0.000	0.000
29	A	130	GLY	0	0.017	0.016	28.010	0.819	0.819	0.000	0.000	0.000	0.000
30	A	131	GLU	-1	-0.936	-0.983	25.265	-23.330	-23.330	0.000	0.000	0.000	0.000
31	A	132	LEU	0	0.031	0.027	25.818	-0.734	-0.734	0.000	0.000	0.000	0.000
32	A	133	MET	0	-0.038	-0.011	19.994	-0.059	-0.059	0.000	0.000	0.000	0.000
33	A	134	PHE	0	0.002	-0.005	21.206	-0.286	-0.286	0.000	0.000	0.000	0.000
34	A	135	LEU	0	0.014	0.015	15.407	-1.194	-1.194	0.000	0.000	0.000	0.000
35	A	136	MET	0	-0.032	-0.017	16.242	1.509	1.509	0.000	0.000	0.000	0.000
36	A	137	LYS	1	0.878	0.959	13.334	37.115	37.115	0.000	0.000	0.000	0.000
37	A	138	TRP	0	-0.051	-0.051	10.807	3.220	3.220	0.000	0.000	0.000	0.000
38	A	139	LYS	1	0.848	0.920	11.174	35.134	35.134	0.000	0.000	0.000	0.000
39	A	140	ASN	0	-0.030	-0.025	7.408	-2.457	-2.457	0.000	0.000	0.000	0.000
40	A	141	SER	0	-0.044	-0.028	6.000	-9.932	-9.932	0.000	0.000	0.000	0.000
41	A	142	ASP	-1	-0.906	-0.961	5.957	-82.807	-82.807	0.000	0.000	0.000	0.000
42	A	143	GLU	-1	-0.918	-0.971	7.459	-39.385	-39.385	0.000	0.000	0.000	0.000
43	A	144	ALA	0	-0.018	-0.006	10.541	0.368	0.368	0.000	0.000	0.000	0.000
44	A	145	ASP	-1	-0.819	-0.889	11.433	-51.921	-51.921	0.000	0.000	0.000	0.000
45	A	146	LEU	0	-0.024	-0.019	13.930	2.527	2.527	0.000	0.000	0.000	0.000
46	A	147	VAL	0	-0.062	-0.027	16.837	-0.841	-0.841	0.000	0.000	0.000	0.000
47	A	148	PRO	0	0.039	0.020	19.324	1.007	1.007	0.000	0.000	0.000	0.000
48	A	149	ALA	0	0.002	0.009	22.689	0.115	0.115	0.000	0.000	0.000	0.000
49	A	150	LYS	1	0.909	0.955	25.729	21.522	21.522	0.000	0.000	0.000	0.000
50	A	151	GLU	-1	-0.862	-0.917	20.491	-29.687	-29.687	0.000	0.000	0.000	0.000
51	A	152	ALA	0	0.025	-0.011	22.558	-0.085	-0.085	0.000	0.000	0.000	0.000
52	A	153	ASN	0	-0.004	-0.012	23.787	0.289	0.289	0.000	0.000	0.000	0.000
53	A	154	VAL	0	-0.033	-0.020	25.808	0.651	0.651	0.000	0.000	0.000	0.000
54	A	155	LYS	1	0.793	0.924	21.097	28.928	28.928	0.000	0.000	0.000	0.000
55	A	156	CYS	0	-0.004	-0.009	22.503	-0.570	-0.570	0.000	0.000	0.000	0.000
56	A	157	PRO	0	0.056	0.039	24.629	-0.099	-0.099	0.000	0.000	0.000	0.000
57	A	158	GLN	0	0.019	0.002	27.107	0.290	0.290	0.000	0.000	0.000	0.000
58	A	159	VAL	0	0.003	0.005	21.782	0.153	0.153	0.000	0.000	0.000	0.000
59	A	160	VAL	0	-0.018	-0.012	24.579	-0.107	-0.107	0.000	0.000	0.000	0.000
60	A	161	ILE	0	-0.010	-0.008	26.479	0.376	0.376	0.000	0.000	0.000	0.000
61	A	162	SER	0	0.003	-0.006	27.592	0.117	0.117	0.000	0.000	0.000	0.000
62	A	163	PHE	0	-0.029	-0.020	24.711	0.102	0.102	0.000	0.000	0.000	0.000
63	A	164	TYR	0	-0.005	-0.025	27.472	0.122	0.122	0.000	0.000	0.000	0.000
64	A	165	GLU	-1	-0.902	-0.928	30.920	-18.815	-18.815	0.000	0.000	0.000	0.000
65	A	166	GLU	-1	-0.850	-0.912	26.230	-23.380	-23.380	0.000	0.000	0.000	0.000
66	A	167	ARG	1	0.739	0.867	25.128	23.635	23.635	0.000	0.000	0.000	0.000
67	A	168	LEU	0	0.012	0.020	31.021	0.257	0.257	0.000	0.000	0.000	0.000
68	A	169	THR	0	-0.016	-0.017	34.805	0.186	0.186	0.000	0.000	0.000	0.000
69	A	170	TRP	0	-0.047	-0.019	36.488	0.645	0.645	0.000	0.000	0.000	0.000
70	A	171	HIS	0	0.041	0.022	39.916	-0.350	-0.350	0.000	0.000	0.000	0.000
71	A	172	SER	0	-0.022	-0.026	42.331	0.131	0.131	0.000	0.000	0.000	0.000
72	A	173	TYR	0	-0.030	-0.006	45.995	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	174	PRO	0	-0.032	-0.008	48.903	0.116	0.116	0.000	0.000	0.000	0.000
74	A	175	SER	0	-0.066	-0.062	52.078	0.043	0.043	0.000	0.000	0.000	0.000
75	A	176	ASP	-2	-1.876	-1.903	55.252	-21.986	-21.986	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:102:HIS)