FMO DATABASE

FMODB ID: 3JL6L

Calculation Name: 1QU9-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-phosphocysteine

ligand 3-letter code: CSP

PDB ID: 1QU9

Chain ID: A

ChEMBL ID:

UniProt ID: P0AF93

Base Structure: X-ray

Registration Date: 2023-09-23

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	127
LigandCharge	CSP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1023182.82727
FMO2-HF: Nuclear repulsion	975848.448274
FMO2-HF: Total energy	-47334.378996
FMO2-MP2: Total energy	-47473.56997

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-6.594	-1.907	4.324	-4.208	-4.804	-0.027

Interaction energy analysis for fragmet #1(A:2:SER)

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 : -0.030

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	A	4	THR	0	0.045	0.019	3.789	-1.171	1.103	-0.031	-1.210	-1.032	-0.001
4	A	5	ILE	0	-0.059	-0.013	6.567	-0.093	-0.093	0.000	0.000	0.000	0.000
5	A	6	ALA	0	-0.021	-0.017	9.094	0.092	0.092	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.022	-0.017	12.524	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.844	-0.924	15.741	-0.081	-0.081	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.096	-0.053	18.652	0.022	0.022	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.036	0.029	16.670	0.009	0.009	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.016	-0.003	18.838	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.004	0.013	17.894	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.031	-0.023	14.718	0.010	0.010	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.023	0.003	16.619	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.004	-0.011	18.806	0.001	0.001	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.001	0.007	15.960	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.007	0.001	12.583	0.044	0.044	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.034	0.019	7.697	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.022	-0.003	11.191	0.006	0.006	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.091	0.041	9.137	0.042	0.042	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.067	-0.014	3.626	-0.201	-0.049	0.002	-0.040	-0.114	0.000
21	A	22	ASP	-1	-0.726	-0.852	4.362	-0.281	-0.064	-0.001	-0.061	-0.156	0.000
22	A	23	LEU	0	-0.030	-0.035	2.270	-5.352	-3.266	4.355	-3.065	-3.376	-0.026
23	A	24	GLY	0	0.011	0.019	3.615	0.634	0.592	-0.001	0.168	-0.126	0.000
24	A	25	ASN	0	-0.005	-0.009	5.459	-0.090	-0.090	0.000	0.000	0.000	0.000
25	A	26	MET	0	0.032	0.024	7.643	0.024	0.024	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.012	0.015	6.722	-0.188	-0.188	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.005	0.001	7.513	0.100	0.100	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.008	-0.016	8.730	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.007	-0.004	11.452	0.060	0.060	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.032	0.028	13.167	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.070	-0.050	15.083	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.050	0.037	18.712	0.002	0.002	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.002	0.016	22.249	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.046	-0.038	23.119	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	ASN	0	0.065	0.029	23.735	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.022	-0.005	21.732	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.917	0.969	23.756	0.025	0.025	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.033	-0.062	26.951	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.013	0.009	26.292	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.932	-0.943	27.360	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.004	0.001	27.236	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.009	0.015	28.918	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.060	0.019	31.845	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.807	-0.920	34.275	0.006	0.006	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.021	0.015	31.302	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.053	0.036	30.715	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.026	-0.017	30.307	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.021	-0.026	28.150	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.035	0.020	26.397	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.810	0.867	25.361	0.005	0.005	0.000	0.000	0.000	0.000
51	A	52	GLN	0	0.021	0.021	23.539	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.011	-0.034	22.027	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.020	-0.003	20.660	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.874	-0.954	20.754	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.041	-0.026	18.953	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.005	-0.003	15.961	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.811	0.916	16.058	0.012	0.012	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.011	0.018	17.292	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.035	-0.017	11.559	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.008	-0.014	12.588	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.857	-0.938	13.329	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.036	-0.003	13.089	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.052	-0.014	9.032	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.020	-0.017	10.576	0.030	0.030	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.111	-0.039	11.351	0.026	0.026	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.987	0.972	14.502	0.011	0.011	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.075	0.035	17.395	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.011	-0.017	19.659	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.868	-0.920	15.360	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.043	-0.026	15.978	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.001	-0.002	15.298	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.812	0.908	16.278	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.029	0.016	16.655	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.072	-0.051	18.069	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.008	0.007	20.235	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.036	0.020	19.046	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.016	-0.009	24.478	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.825	0.919	27.927	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.829	-0.904	30.584	0.019	0.019	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.025	0.012	30.693	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.091	-0.050	33.610	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.905	-0.952	33.698	0.011	0.011	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.018	-0.038	27.604	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.012	0.009	32.722	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.028	0.013	33.979	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.001	0.008	28.183	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.008	-0.001	29.708	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.032	0.031	30.801	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.044	-0.023	28.714	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.005	-0.025	22.175	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.940	-0.968	27.146	0.006	0.006	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.011	0.001	29.351	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.030	0.021	21.880	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.013	-0.003	20.733	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.004	-0.004	25.948	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.832	-0.878	28.042	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	98	HIS	0	-0.060	-0.034	23.608	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.079	-0.034	24.909	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.036	-0.006	23.082	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.009	0.001	23.777	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.027	-0.013	23.488	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.000	0.014	19.702	0.002	0.002	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.008	0.008	20.572	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.755	0.823	21.117	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.014	-0.005	22.162	0.004	0.004	0.000	0.000	0.000	0.000
106	A	107	CSP	-2	-1.673	-1.785	23.515	0.056	0.056	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.021	-0.011	24.926	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.828	-0.917	27.375	0.026	0.026	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.022	-0.003	25.082	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.031	0.003	28.558	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.768	0.824	28.722	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.011	0.033	23.771	0.005	0.005	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.050	0.017	21.897	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.916	0.946	24.854	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.814	-0.850	27.869	0.021	0.021	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.053	-0.009	24.973	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.926	0.944	28.447	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.024	-0.020	24.585	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.884	-0.950	19.406	0.061	0.061	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.015	-0.009	19.213	0.003	0.003	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.872	-0.880	14.954	0.097	0.097	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.019	-0.005	14.458	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.007	0.000	11.291	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.038	0.022	11.760	0.008	0.008	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.049	-0.031	11.460	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.802	0.877	7.241	0.129	0.129	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.913	0.969	10.738	-0.106	-0.106	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)