FMO DATABASE

FMODB ID: 2NNLR

Calculation Name: 4HL9-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-hydroxycysteine

ligand 3-letter code: CSO

PDB ID: 4HL9

Chain ID: A

ChEMBL ID:

UniProt ID: Q2RXF1

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-718570.180074
FMO2-HF: Nuclear repulsion	679937.498256
FMO2-HF: Total energy	-38632.681817
FMO2-MP2: Total energy	-38745.08254

3D Structure

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:MET)

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

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.
-21.729	-9.73	9.11	-7.262	-13.845	-0.068

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.010

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	3	LYS	1	0.874	0.918	2.582	-0.987	2.237	1.682	-1.268	-3.638	0.000
4	A	4	VAL	0	-0.013	-0.013	4.419	-1.076	-1.037	0.020	0.068	-0.127	0.000
5	A	5	ILE	0	0.003	0.011	8.215	-0.057	-0.057	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.027	0.023	10.697	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.026	0.002	14.301	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.726	-0.828	17.360	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.033	-0.037	20.483	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.033	0.029	24.035	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.918	0.965	26.609	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.036	0.010	30.353	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.893	-0.963	31.328	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.007	-0.004	30.490	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.010	0.009	27.432	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.901	-0.964	28.668	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.058	-0.020	30.794	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.027	0.011	25.940	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.007	0.012	24.491	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.050	-0.033	25.150	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.034	0.026	24.809	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.005	-0.041	20.228	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.896	0.947	20.578	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.762	-0.834	21.321	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.062	0.030	17.534	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.022	0.003	16.179	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.930	-0.955	16.575	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.822	0.883	18.155	0.011	0.011	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.040	-0.031	12.484	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.829	0.887	13.128	0.054	0.054	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.056	-0.012	14.145	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.760	-0.861	12.701	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.021	-0.023	12.662	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.026	-0.016	8.926	0.023	0.023	0.000	0.000	0.000	0.000
35	A	35	CSO	0	-0.041	0.002	7.787	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.025	-0.001	3.023	-0.454	0.043	0.095	-0.116	-0.476	0.000
37	A	37	ALA	0	0.008	-0.001	6.986	-0.077	-0.077	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.006	-0.021	8.531	0.113	0.113	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.904	-0.924	10.837	-0.150	-0.150	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.003	0.003	13.131	0.027	0.027	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.043	-0.025	12.236	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.010	0.003	17.307	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.825	-0.886	20.345	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.026	-0.030	21.338	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.884	0.936	23.026	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.763	-0.845	24.420	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.029	0.007	24.392	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.038	0.027	25.693	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	HIS	1	0.757	0.880	18.769	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.008	0.000	19.621	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.011	-0.017	13.501	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.023	0.018	13.196	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.045	-0.027	7.688	0.032	0.032	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.799	-0.899	8.449	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.876	-0.926	2.455	-9.928	-6.933	4.238	-2.547	-4.686	-0.032
56	A	56	TRP	0	-0.003	-0.010	3.630	-1.005	-0.602	0.003	-0.095	-0.310	0.000
57	A	57	PRO	0	0.023	0.004	2.574	-3.781	-1.710	1.512	-1.460	-2.124	-0.018
58	A	58	ASP	-1	-0.807	-0.919	2.543	-4.010	-2.250	1.392	-1.630	-1.522	-0.019
59	A	59	ARG	1	0.848	0.899	4.750	0.635	0.698	-0.001	-0.005	-0.056	0.000
60	A	60	ALA	0	0.024	0.016	8.129	0.164	0.164	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.022	-0.013	7.180	0.106	0.106	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.002	0.007	8.624	0.074	0.074	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.814	-0.902	10.144	-0.154	-0.154	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.037	-0.013	12.087	0.037	0.037	0.000	0.000	0.000	0.000
65	A	65	HIS	1	0.866	0.924	11.861	0.039	0.039	0.000	0.000	0.000	0.000
66	A	66	CSO	0	-0.069	-0.035	13.819	0.028	0.028	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.005	0.014	16.193	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.058	-0.018	16.246	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.814	-0.880	19.065	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.046	0.006	16.119	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.006	0.011	15.715	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.035	-0.040	19.453	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.714	0.815	22.399	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.041	-0.033	21.439	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.026	0.019	18.903	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.009	0.011	22.286	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.049	-0.021	25.558	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.007	0.000	22.116	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.013	-0.030	22.538	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.035	0.004	25.984	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.039	-0.022	28.746	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.006	0.012	25.395	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.716	0.791	26.505	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.071	-0.032	24.465	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.864	-0.923	24.016	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.031	0.019	20.800	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.084	-0.045	17.429	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.043	0.006	12.903	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.045	-0.018	10.965	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.017	0.004	8.944	0.077	0.077	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.058	-0.034	6.223	-0.233	-0.233	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.858	-0.915	5.089	0.073	0.306	0.001	-0.040	-0.194	0.000
93	A	93	ALA	0	-0.031	-0.021	2.722	-0.797	-0.156	0.169	-0.157	-0.652	0.001
94	A	94	VAL	0	0.010	0.000	4.737	-0.297	-0.224	-0.001	-0.012	-0.060	0.000
95	A	95	PRO	0	-0.036	-0.008	8.074	-0.054	-0.054	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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