FMO DATABASE

FMODB ID: LNY19

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	OptAll
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	-1023789.538008
FMO2-HF: Nuclear repulsion	976454.673556
FMO2-HF: Total energy	-47334.864452
FMO2-MP2: Total energy	-47473.880073

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.
-6.235	-2.51	4.714	-4.096	-4.341	-0.028

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 : -0.029

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	0.047	0.018	3.879	-0.828	1.058	-0.018	-1.016	-0.851	-0.001
4	A	5	ILE	0	-0.051	-0.007	6.684	-0.117	-0.117	0.000	0.000	0.000	0.000
5	A	6	ALA	0	-0.029	-0.027	9.333	0.095	0.095	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.023	-0.022	12.894	0.000	0.000	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.822	-0.899	16.357	-0.112	-0.112	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.106	-0.051	19.110	0.026	0.026	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.056	0.024	17.065	0.009	0.009	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.023	-0.008	19.224	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.028	0.030	18.015	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.018	-0.016	14.619	0.012	0.012	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.026	-0.005	16.654	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.014	0.011	18.456	0.004	0.004	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.031	-0.013	16.008	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.023	-0.009	12.947	0.041	0.041	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.039	0.017	8.128	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.024	0.003	11.621	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.077	0.033	9.518	0.056	0.056	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.046	-0.005	3.866	-0.164	-0.061	0.000	-0.024	-0.079	0.000
21	A	22	ASP	-1	-0.762	-0.869	4.519	-0.019	0.194	-0.001	-0.073	-0.138	0.000
22	A	23	LEU	0	0.006	-0.009	2.331	-5.543	-3.903	4.736	-3.115	-3.261	-0.027
23	A	24	GLY	0	-0.001	0.014	3.500	0.878	0.807	-0.002	0.135	-0.062	0.000
24	A	25	ASN	0	-0.016	-0.023	5.342	-0.140	-0.186	-0.001	-0.003	0.050	0.000
25	A	26	MET	0	0.014	0.019	7.046	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.001	0.007	6.576	-0.183	-0.183	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.009	0.002	7.827	0.103	0.103	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.005	-0.011	9.081	-0.065	-0.065	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.011	-0.020	11.831	0.059	0.059	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.023	0.027	13.437	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.059	-0.040	15.309	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.050	0.033	19.088	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.010	0.015	22.449	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.041	-0.035	23.294	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	ASN	0	0.054	0.012	23.993	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.027	-0.003	21.962	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.901	0.953	23.923	0.044	0.044	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.028	-0.047	27.220	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.005	0.007	26.311	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.916	-0.931	27.375	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.007	-0.004	27.496	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.015	0.018	29.333	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.048	0.007	32.299	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.823	-0.914	34.785	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.002	0.001	31.413	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.035	0.028	30.880	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.029	-0.021	30.430	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.008	-0.017	28.371	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.036	0.016	26.633	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.812	0.874	25.639	0.016	0.016	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.012	0.010	23.647	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.006	-0.033	22.160	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.018	0.002	20.820	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.811	-0.934	20.986	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.035	-0.018	19.285	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.005	-0.009	16.552	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.797	0.914	16.174	0.022	0.022	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.014	0.018	17.059	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.033	-0.008	11.882	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.001	-0.011	12.597	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.888	-0.962	13.262	-0.063	-0.063	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.010	0.001	13.664	0.003	0.003	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.047	-0.009	9.047	-0.040	-0.040	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.011	-0.004	10.318	0.041	0.041	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.112	-0.049	11.378	0.038	0.038	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.878	0.918	14.564	0.007	0.007	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.055	0.024	17.385	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.006	-0.012	19.773	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.798	-0.878	15.458	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.034	-0.019	15.712	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.019	-0.013	15.217	0.008	0.008	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.812	0.902	16.156	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.016	0.018	16.835	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.068	-0.053	18.186	0.006	0.006	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.010	0.002	20.509	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.036	0.026	19.238	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.022	-0.002	24.752	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.790	0.887	28.229	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.815	-0.893	31.135	0.011	0.011	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.028	0.012	30.842	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.095	-0.055	33.947	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.779	-0.889	33.644	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.004	-0.016	28.102	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.031	0.027	32.690	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.018	0.007	34.130	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.009	0.015	28.220	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.021	-0.009	29.782	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.060	0.035	30.914	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.050	-0.035	28.739	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.001	-0.023	22.422	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.945	-0.970	27.452	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.003	0.016	29.854	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.032	0.015	22.209	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.002	-0.014	20.933	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	96	THR	0	-0.005	-0.011	25.927	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.847	-0.894	27.951	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	98	HIS	0	-0.038	-0.020	23.601	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.086	-0.039	24.701	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.001	0.012	22.977	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.028	-0.010	23.819	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.013	-0.009	23.563	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.005	0.009	19.819	0.003	0.003	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.004	0.012	20.479	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.735	0.816	21.071	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	106	SER	0	0.008	-0.021	22.712	0.007	0.007	0.000	0.000	0.000	0.000
106	A	107	CSP	-2	-1.668	-1.766	23.594	0.038	0.038	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.016	-0.003	25.154	0.002	0.002	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.854	-0.930	27.590	0.016	0.016	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.005	-0.001	25.344	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.000	-0.008	28.808	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.770	0.829	28.993	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.028	0.037	24.027	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.035	0.010	22.108	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.890	0.938	25.352	0.010	0.010	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.808	-0.847	28.148	0.010	0.010	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.038	0.002	25.392	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.856	0.908	28.874	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.012	-0.011	24.996	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.882	-0.957	19.788	0.023	0.023	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.005	0.007	19.552	0.005	0.005	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.872	-0.882	15.275	0.049	0.049	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.025	-0.010	14.793	0.005	0.005	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.002	0.005	11.362	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.038	0.029	12.030	0.016	0.016	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.029	-0.022	11.318	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.798	0.881	7.089	0.035	0.035	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.903	0.961	10.695	-0.193	-0.193	0.000	0.000	0.000	0.000

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