FMO DATABASE

FMODB ID: JQN19

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	OptH
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	-1022577.723195
FMO2-HF: Nuclear repulsion	975243.69847
FMO2-HF: Total energy	-47334.024726
FMO2-MP2: Total energy	-47473.20481

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.
-7.065	-2.674	5.216	-4.513	-5.095	-0.032

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 : -0.050 / q_NPA : -0.033

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	0.046	0.025	3.789	-1.928	0.404	-0.033	-1.238	-1.061	-0.001
4	A	5	ILE	0	-0.058	-0.018	6.721	0.094	0.094	0.000	0.000	0.000	0.000
5	A	6	ALA	0	-0.016	-0.020	9.130	-0.008	-0.008	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.022	-0.011	12.611	0.047	0.047	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.875	-0.942	15.778	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.054	-0.032	18.656	0.002	0.002	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.023	0.020	16.740	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.024	-0.007	18.870	0.010	0.010	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.003	0.010	18.026	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.028	-0.019	14.833	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.033	-0.004	16.805	0.010	0.010	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.002	-0.009	18.683	0.008	0.008	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.002	0.007	15.525	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.014	-0.003	12.350	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.039	0.021	7.945	0.065	0.065	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.038	0.017	11.390	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.085	0.037	9.174	0.026	0.026	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.076	-0.018	3.698	-0.125	0.025	0.002	-0.039	-0.113	0.000
21	A	22	ASP	-1	-0.789	-0.903	4.305	0.187	0.464	-0.001	-0.065	-0.211	0.000
22	A	23	LEU	0	-0.028	-0.042	2.144	-4.755	-3.038	5.244	-3.393	-3.569	-0.031
23	A	24	GLY	0	0.009	0.016	3.590	1.251	1.166	0.004	0.222	-0.141	0.000
24	A	25	ASN	0	-0.017	-0.021	5.469	-0.256	-0.256	0.000	0.000	0.000	0.000
25	A	26	MET	0	0.027	0.023	7.644	-0.055	-0.055	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.018	0.020	6.430	-0.237	-0.237	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.006	0.000	7.380	0.086	0.086	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.023	-0.024	8.685	-0.085	-0.085	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.005	-0.008	11.416	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.030	0.025	13.221	0.037	0.037	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.073	-0.047	15.209	0.048	0.048	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.044	0.027	18.738	0.016	0.016	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.000	0.017	22.296	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.039	-0.034	23.178	0.013	0.013	0.000	0.000	0.000	0.000
35	A	36	ASN	0	0.080	0.044	23.780	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.007	-0.001	21.781	0.003	0.003	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.925	0.970	23.815	0.045	0.045	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.003	-0.022	27.009	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.009	0.017	26.397	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.997	-0.994	27.465	-0.065	-0.065	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.006	-0.003	27.331	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.015	0.011	28.924	0.007	0.007	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.061	0.017	31.877	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.848	-0.931	34.296	-0.072	-0.072	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.063	0.024	31.160	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.064	0.042	30.681	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.028	-0.019	30.249	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.009	-0.016	28.149	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.043	0.025	26.351	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.815	0.884	25.298	0.058	0.058	0.000	0.000	0.000	0.000
51	A	52	GLN	0	0.007	0.013	23.564	0.007	0.007	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.017	-0.034	22.056	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.010	0.000	20.615	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.874	-0.945	20.660	-0.090	-0.090	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.028	-0.019	18.869	0.014	0.014	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.004	-0.008	15.868	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.829	0.916	15.957	0.041	0.041	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.010	0.015	17.168	0.010	0.010	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.040	-0.021	11.565	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.009	-0.014	12.483	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.892	-0.950	13.319	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.055	-0.013	13.108	0.045	0.045	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.039	-0.006	8.980	0.032	0.032	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.033	-0.028	10.562	0.103	0.103	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.110	-0.039	11.174	0.037	0.037	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.996	0.978	14.496	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.069	0.031	17.393	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.008	-0.018	19.530	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.861	-0.917	15.287	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.048	-0.029	15.831	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.003	-0.003	15.019	0.020	0.020	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.842	0.933	16.033	0.298	0.298	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.022	0.014	16.490	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.022	-0.008	18.451	0.018	0.018	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.015	-0.004	20.159	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.041	0.023	19.133	0.013	0.013	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.008	-0.012	24.469	0.004	0.004	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.926	0.982	27.922	0.108	0.108	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.877	-0.952	30.611	-0.086	-0.086	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.026	0.007	30.540	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.044	-0.014	33.573	0.004	0.004	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.945	-0.966	33.781	-0.078	-0.078	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.016	-0.034	27.533	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.008	0.005	32.627	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.019	0.012	33.686	0.003	0.003	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.003	0.002	28.117	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.059	0.024	29.602	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.016	0.024	30.660	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.031	-0.008	28.245	0.005	0.005	0.000	0.000	0.000	0.000
90	A	91	TYR	0	0.002	-0.025	22.053	0.004	0.004	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.933	-0.960	26.986	-0.066	-0.066	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.018	-0.013	29.166	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.009	0.009	21.620	0.005	0.005	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.010	-0.001	20.747	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.019	0.013	25.752	0.009	0.009	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.835	-0.897	27.810	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	98	HIS	0	-0.057	-0.029	23.476	0.011	0.011	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.078	-0.037	24.907	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.031	-0.002	22.912	0.005	0.005	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.010	0.002	23.618	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.031	-0.023	23.243	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.001	0.018	19.576	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.017	0.006	20.387	0.008	0.008	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.742	0.835	20.937	0.113	0.113	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.012	-0.004	22.039	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	CSP	-2	-1.723	-1.834	23.424	-0.291	-0.291	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.018	-0.009	25.013	0.007	0.007	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.850	-0.919	27.356	-0.114	-0.114	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.040	-0.018	25.137	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.015	0.000	28.597	0.009	0.009	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.762	0.835	28.778	0.129	0.129	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.014	0.037	23.932	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.055	0.015	22.029	0.017	0.017	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.917	0.947	24.577	0.129	0.129	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.817	-0.868	28.000	-0.103	-0.103	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.066	-0.022	25.062	0.008	0.008	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.919	0.935	28.515	0.084	0.084	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.016	-0.012	24.551	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.881	-0.945	19.329	-0.268	-0.268	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.020	-0.010	19.030	0.002	0.002	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.902	-0.932	14.795	-0.450	-0.450	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.006	-0.007	14.390	0.042	0.042	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.008	0.000	11.206	-0.090	-0.090	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.026	0.013	11.538	0.075	0.075	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.054	-0.033	11.188	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.839	0.921	7.380	-0.242	-0.242	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.927	0.978	10.944	-0.420	-0.420	0.000	0.000	0.000	0.000

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