FMO DATABASE

FMODB ID: 76N4K

Calculation Name: 1LME-A-Xray372

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid

ligand 3-letter code: OCS

PDB ID: 1LME

Chain ID: A

ChEMBL ID:

UniProt ID: P96113

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	154
LigandCharge	OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1584883.432639
FMO2-HF: Nuclear repulsion	1522023.057316
FMO2-HF: Total energy	-62860.375322
FMO2-MP2: Total energy	-63044.470919

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:-8:ASP)

Summations of interaction energy for fragment #1(A:-8:ASP)

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.
31.174	41.334	6.181	-7.658	-8.683	0.062

Interaction energy analysis for fragmet #1(A:-8:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.797 / q_NPA : -0.897

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	-6	ILE	0	-0.028	0.000	2.021	-35.206	-28.171	5.354	-6.300	-6.090	0.069
4	A	-5	HIS	0	-0.021	-0.018	3.012	1.899	4.958	0.828	-1.357	-2.530	-0.007
5	A	-4	HIS	0	-0.018	-0.007	5.216	-3.798	-3.732	-0.001	-0.001	-0.063	0.000
6	A	-3	HIS	0	-0.013	-0.008	8.175	-0.265	-0.265	0.000	0.000	0.000	0.000
7	A	-2	HIS	0	0.061	0.034	10.804	-1.717	-1.717	0.000	0.000	0.000	0.000
8	A	-1	HIS	0	-0.011	-0.011	13.990	0.078	0.078	0.000	0.000	0.000	0.000
9	A	0	HIS	0	-0.067	-0.051	17.588	-0.631	-0.631	0.000	0.000	0.000	0.000
10	A	1	MET	0	0.051	0.056	16.540	-0.329	-0.329	0.000	0.000	0.000	0.000
11	A	2	TYR	0	-0.030	-0.029	18.929	0.104	0.104	0.000	0.000	0.000	0.000
12	A	3	ARG	1	0.870	0.938	13.940	-16.765	-16.765	0.000	0.000	0.000	0.000
13	A	4	ILE	0	0.088	0.048	15.944	-0.908	-0.908	0.000	0.000	0.000	0.000
14	A	5	ARG	1	0.730	0.883	15.929	-13.557	-13.557	0.000	0.000	0.000	0.000
15	A	6	VAL	0	0.066	0.036	13.963	-0.092	-0.092	0.000	0.000	0.000	0.000
16	A	7	PHE	0	0.003	-0.008	17.196	-0.560	-0.560	0.000	0.000	0.000	0.000
17	A	8	GLY	0	0.030	0.019	18.288	0.498	0.498	0.000	0.000	0.000	0.000
18	A	9	ASP	-1	-0.851	-0.932	18.331	14.192	14.192	0.000	0.000	0.000	0.000
19	A	10	PRO	0	0.021	0.002	20.113	-0.379	-0.379	0.000	0.000	0.000	0.000
20	A	11	VAL	0	-0.081	-0.034	22.559	-0.626	-0.626	0.000	0.000	0.000	0.000
21	A	12	LEU	0	0.035	0.021	20.312	-0.427	-0.427	0.000	0.000	0.000	0.000
22	A	13	ARG	1	0.778	0.846	24.839	-10.975	-10.975	0.000	0.000	0.000	0.000
23	A	14	LYS	1	0.850	0.937	27.920	-10.655	-10.655	0.000	0.000	0.000	0.000
24	A	15	ARG	1	0.930	0.967	29.814	-8.326	-8.326	0.000	0.000	0.000	0.000
25	A	16	ALA	0	0.028	0.034	30.989	-0.199	-0.199	0.000	0.000	0.000	0.000
26	A	17	LYS	1	0.859	0.921	32.717	-9.044	-9.044	0.000	0.000	0.000	0.000
27	A	18	PRO	0	0.032	0.014	35.195	0.203	0.203	0.000	0.000	0.000	0.000
28	A	19	VAL	0	-0.009	0.009	34.471	0.020	0.020	0.000	0.000	0.000	0.000
29	A	20	THR	0	-0.005	-0.010	37.139	-0.135	-0.135	0.000	0.000	0.000	0.000
30	A	21	LYS	1	0.915	0.968	37.250	-8.267	-8.267	0.000	0.000	0.000	0.000
31	A	22	PHE	0	0.041	0.020	37.567	0.195	0.195	0.000	0.000	0.000	0.000
32	A	23	ASP	-1	-0.838	-0.920	35.884	8.369	8.369	0.000	0.000	0.000	0.000
33	A	24	GLU	-1	-0.764	-0.890	35.456	8.410	8.410	0.000	0.000	0.000	0.000
34	A	25	ASN	0	-0.022	0.000	30.716	0.495	0.495	0.000	0.000	0.000	0.000
35	A	26	LEU	0	-0.015	0.012	31.405	0.370	0.370	0.000	0.000	0.000	0.000
36	A	27	LYS	1	0.839	0.901	32.096	-7.921	-7.921	0.000	0.000	0.000	0.000
37	A	28	LYS	1	0.847	0.920	27.909	-10.244	-10.244	0.000	0.000	0.000	0.000
38	A	29	THR	0	-0.054	-0.026	27.465	0.594	0.594	0.000	0.000	0.000	0.000
39	A	30	ILE	0	0.026	0.003	27.368	0.377	0.377	0.000	0.000	0.000	0.000
40	A	31	GLU	-1	-0.814	-0.903	28.087	10.468	10.468	0.000	0.000	0.000	0.000
41	A	32	ARG	1	0.897	0.953	22.691	-12.106	-12.106	0.000	0.000	0.000	0.000
42	A	33	MET	0	-0.087	-0.008	23.355	0.720	0.720	0.000	0.000	0.000	0.000
43	A	34	ILE	0	0.027	0.019	24.386	0.354	0.354	0.000	0.000	0.000	0.000
44	A	35	GLU	-1	-0.844	-0.909	21.079	13.974	13.974	0.000	0.000	0.000	0.000
45	A	36	THR	0	-0.022	-0.038	18.721	0.787	0.787	0.000	0.000	0.000	0.000
46	A	37	MET	0	-0.050	0.001	20.012	0.514	0.514	0.000	0.000	0.000	0.000
47	A	38	TYR	0	-0.028	-0.054	21.497	0.277	0.277	0.000	0.000	0.000	0.000
48	A	39	HIS	0	-0.036	-0.016	14.003	0.558	0.558	0.000	0.000	0.000	0.000
49	A	40	TYR	0	-0.095	-0.055	13.112	1.731	1.731	0.000	0.000	0.000	0.000
50	A	41	ASP	-1	-0.898	-0.935	17.598	16.679	16.679	0.000	0.000	0.000	0.000
51	A	42	GLY	0	-0.024	-0.001	20.158	-0.402	-0.402	0.000	0.000	0.000	0.000
52	A	43	VAL	0	0.002	-0.005	22.502	-0.317	-0.317	0.000	0.000	0.000	0.000
53	A	44	GLY	0	0.024	-0.008	25.165	-0.629	-0.629	0.000	0.000	0.000	0.000
54	A	45	LEU	0	-0.029	-0.007	21.259	0.683	0.683	0.000	0.000	0.000	0.000
55	A	46	ALA	0	0.090	0.032	25.092	-0.501	-0.501	0.000	0.000	0.000	0.000
56	A	47	ALA	0	-0.017	-0.007	25.171	0.488	0.488	0.000	0.000	0.000	0.000
57	A	48	PRO	0	-0.020	-0.026	25.340	0.348	0.348	0.000	0.000	0.000	0.000
58	A	49	GLN	0	0.087	0.052	21.291	0.155	0.155	0.000	0.000	0.000	0.000
59	A	50	VAL	0	0.011	0.019	20.466	0.818	0.818	0.000	0.000	0.000	0.000
60	A	51	GLY	0	-0.045	-0.040	22.072	0.060	0.060	0.000	0.000	0.000	0.000
61	A	52	ILE	0	-0.007	0.012	23.701	-0.429	-0.429	0.000	0.000	0.000	0.000
62	A	53	SER	0	0.011	0.011	27.088	-0.115	-0.115	0.000	0.000	0.000	0.000
63	A	54	GLN	0	-0.050	-0.041	29.392	-0.309	-0.309	0.000	0.000	0.000	0.000
64	A	55	ARG	1	0.846	0.911	31.269	-8.367	-8.367	0.000	0.000	0.000	0.000
65	A	56	PHE	0	0.028	-0.003	28.232	-0.251	-0.251	0.000	0.000	0.000	0.000
66	A	57	PHE	0	0.036	0.014	29.145	0.345	0.345	0.000	0.000	0.000	0.000
67	A	58	VAL	0	-0.041	-0.011	27.191	-0.353	-0.353	0.000	0.000	0.000	0.000
68	A	59	MET	0	0.008	-0.001	28.565	0.241	0.241	0.000	0.000	0.000	0.000
69	A	60	ASP	-1	-0.772	-0.856	28.506	10.081	10.081	0.000	0.000	0.000	0.000
70	A	61	VAL	0	-0.005	-0.009	29.135	0.289	0.289	0.000	0.000	0.000	0.000
71	A	62	GLY	0	-0.017	-0.005	31.381	-0.183	-0.183	0.000	0.000	0.000	0.000
72	A	63	ASN	0	-0.087	-0.043	32.454	-0.401	-0.401	0.000	0.000	0.000	0.000
73	A	64	GLY	0	0.008	0.015	31.980	-0.229	-0.229	0.000	0.000	0.000	0.000
74	A	65	PRO	0	-0.052	-0.022	29.616	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	66	VAL	0	0.030	0.024	31.513	-0.259	-0.259	0.000	0.000	0.000	0.000
76	A	67	ALA	0	-0.024	-0.027	32.131	0.352	0.352	0.000	0.000	0.000	0.000
77	A	68	VAL	0	-0.022	0.010	33.185	-0.329	-0.329	0.000	0.000	0.000	0.000
78	A	69	ILE	0	-0.008	-0.017	33.883	0.263	0.263	0.000	0.000	0.000	0.000
79	A	70	ASN	0	-0.048	-0.046	36.014	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	71	PRO	0	-0.001	0.011	34.602	-0.180	-0.180	0.000	0.000	0.000	0.000
81	A	72	GLU	-1	-0.873	-0.917	37.919	7.177	7.177	0.000	0.000	0.000	0.000
82	A	73	ILE	0	-0.001	-0.008	37.055	0.078	0.078	0.000	0.000	0.000	0.000
83	A	74	LEU	0	-0.079	-0.033	41.526	-0.067	-0.067	0.000	0.000	0.000	0.000
84	A	75	GLU	-1	-0.899	-0.942	44.672	6.270	6.270	0.000	0.000	0.000	0.000
85	A	76	ILE	0	-0.037	-0.033	41.021	0.217	0.217	0.000	0.000	0.000	0.000
86	A	77	ASP	-1	-0.805	-0.869	44.280	6.643	6.643	0.000	0.000	0.000	0.000
87	A	78	PRO	0	-0.004	0.003	44.300	0.156	0.156	0.000	0.000	0.000	0.000
88	A	79	GLU	-1	-0.831	-0.877	44.818	7.194	7.194	0.000	0.000	0.000	0.000
89	A	80	THR	0	-0.028	-0.032	40.325	0.093	0.093	0.000	0.000	0.000	0.000
90	A	81	GLU	-1	-0.860	-0.920	36.225	8.489	8.489	0.000	0.000	0.000	0.000
91	A	82	VAL	0	0.000	0.022	34.453	0.169	0.169	0.000	0.000	0.000	0.000
92	A	83	ALA	0	0.006	0.001	32.430	-0.081	-0.081	0.000	0.000	0.000	0.000
93	A	84	GLU	-1	-0.921	-0.955	25.231	12.154	12.154	0.000	0.000	0.000	0.000
94	A	85	GLU	-1	-0.733	-0.817	26.902	10.272	10.272	0.000	0.000	0.000	0.000
95	A	86	GLY	0	0.100	0.054	22.541	0.179	0.179	0.000	0.000	0.000	0.000
96	A	87	OCS	-1	-0.908	-0.942	21.093	12.613	12.613	0.000	0.000	0.000	0.000
97	A	88	LEU	0	0.089	0.054	17.803	0.606	0.606	0.000	0.000	0.000	0.000
98	A	89	SER	0	-0.045	-0.042	16.785	0.738	0.738	0.000	0.000	0.000	0.000
99	A	90	PHE	0	-0.057	-0.046	17.957	0.003	0.003	0.000	0.000	0.000	0.000
100	A	91	PRO	0	0.031	0.016	13.334	-0.316	-0.316	0.000	0.000	0.000	0.000
101	A	92	GLU	-1	-0.949	-0.978	14.082	21.326	21.326	0.000	0.000	0.000	0.000
102	A	93	ILE	0	-0.055	-0.012	16.810	-0.677	-0.677	0.000	0.000	0.000	0.000
103	A	94	PHE	0	0.010	-0.006	18.890	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	95	VAL	0	-0.036	-0.021	23.346	-0.117	-0.117	0.000	0.000	0.000	0.000
105	A	96	GLU	-1	-0.895	-0.941	26.916	9.635	9.635	0.000	0.000	0.000	0.000
106	A	97	ILE	0	-0.046	-0.020	28.201	-0.062	-0.062	0.000	0.000	0.000	0.000
107	A	98	GLU	-1	-0.878	-0.912	32.242	7.847	7.847	0.000	0.000	0.000	0.000
108	A	99	ARG	1	0.729	0.827	30.154	-9.638	-9.638	0.000	0.000	0.000	0.000
109	A	100	SER	0	0.004	-0.021	36.815	-0.138	-0.138	0.000	0.000	0.000	0.000
110	A	101	LYS	1	0.804	0.878	39.099	-7.385	-7.385	0.000	0.000	0.000	0.000
111	A	102	ARG	1	0.793	0.854	41.031	-6.953	-6.953	0.000	0.000	0.000	0.000
112	A	103	ILE	0	-0.042	-0.010	37.987	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	104	LYS	1	0.919	0.986	42.468	-6.548	-6.548	0.000	0.000	0.000	0.000
114	A	105	VAL	0	-0.027	-0.023	38.782	0.072	0.072	0.000	0.000	0.000	0.000
115	A	106	LYS	1	0.832	0.896	41.492	-7.097	-7.097	0.000	0.000	0.000	0.000
116	A	107	TYR	0	-0.067	-0.057	38.397	0.224	0.224	0.000	0.000	0.000	0.000
117	A	108	GLN	0	-0.012	-0.012	39.337	-0.132	-0.132	0.000	0.000	0.000	0.000
118	A	109	ASN	0	0.088	0.033	38.157	0.283	0.283	0.000	0.000	0.000	0.000
119	A	110	THR	0	0.025	-0.019	34.629	-0.123	-0.123	0.000	0.000	0.000	0.000
120	A	111	ARG	1	0.785	0.852	37.515	-7.308	-7.308	0.000	0.000	0.000	0.000
121	A	112	GLY	0	0.003	0.014	40.706	-0.169	-0.169	0.000	0.000	0.000	0.000
122	A	113	GLU	-1	-0.822	-0.853	42.327	7.040	7.040	0.000	0.000	0.000	0.000
123	A	114	TYR	0	-0.009	-0.018	42.895	0.119	0.119	0.000	0.000	0.000	0.000
124	A	115	VAL	0	-0.021	0.000	41.512	-0.113	-0.113	0.000	0.000	0.000	0.000
125	A	116	GLU	-1	-0.868	-0.938	43.406	6.682	6.682	0.000	0.000	0.000	0.000
126	A	117	GLU	-1	-0.881	-0.914	39.864	7.831	7.831	0.000	0.000	0.000	0.000
127	A	118	GLU	-1	-0.873	-0.949	43.799	6.866	6.866	0.000	0.000	0.000	0.000
128	A	119	LEU	0	-0.036	-0.005	37.399	0.109	0.109	0.000	0.000	0.000	0.000
129	A	120	GLU	-1	-0.838	-0.942	40.233	7.159	7.159	0.000	0.000	0.000	0.000
130	A	121	GLY	0	0.043	0.030	38.167	0.184	0.184	0.000	0.000	0.000	0.000
131	A	122	TYR	0	0.026	-0.003	27.904	0.110	0.110	0.000	0.000	0.000	0.000
132	A	123	ALA	0	0.034	0.023	33.492	0.259	0.259	0.000	0.000	0.000	0.000
133	A	124	ALA	0	0.031	0.021	35.067	0.130	0.130	0.000	0.000	0.000	0.000
134	A	125	ARG	1	0.767	0.852	31.373	-9.321	-9.321	0.000	0.000	0.000	0.000
135	A	126	VAL	0	0.031	0.012	29.199	0.173	0.173	0.000	0.000	0.000	0.000
136	A	127	PHE	0	0.049	0.015	31.266	0.162	0.162	0.000	0.000	0.000	0.000
137	A	128	GLN	0	-0.058	-0.046	33.602	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	129	HIS	1	0.787	0.886	25.073	-11.509	-11.509	0.000	0.000	0.000	0.000
139	A	130	GLU	-1	-0.859	-0.952	26.983	11.729	11.729	0.000	0.000	0.000	0.000
140	A	131	PHE	0	0.006	-0.010	29.801	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	132	ASP	-1	-0.761	-0.834	30.460	9.278	9.278	0.000	0.000	0.000	0.000
142	A	133	HIS	0	0.075	0.027	23.624	-0.240	-0.240	0.000	0.000	0.000	0.000
143	A	134	LEU	0	-0.081	-0.019	28.820	-0.079	-0.079	0.000	0.000	0.000	0.000
144	A	135	ASN	0	-0.104	-0.061	31.554	-0.521	-0.521	0.000	0.000	0.000	0.000
145	A	136	GLY	0	-0.035	-0.003	29.619	-0.219	-0.219	0.000	0.000	0.000	0.000
146	A	137	VAL	0	-0.040	-0.009	29.817	0.099	0.099	0.000	0.000	0.000	0.000
147	A	138	LEU	0	0.009	-0.006	24.098	0.290	0.290	0.000	0.000	0.000	0.000
148	A	139	ILE	0	0.051	0.016	22.555	-0.328	-0.328	0.000	0.000	0.000	0.000
149	A	140	ILE	0	0.004	0.004	24.274	-0.203	-0.203	0.000	0.000	0.000	0.000
150	A	141	ASP	-1	-0.800	-0.849	27.184	10.189	10.189	0.000	0.000	0.000	0.000
151	A	142	ARG	1	0.783	0.850	30.130	-9.468	-9.468	0.000	0.000	0.000	0.000
152	A	143	ILE	0	0.001	0.019	27.335	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	144	SER	0	0.024	0.010	31.202	-0.339	-0.339	0.000	0.000	0.000	0.000
154	A	145	PRO	0	-0.048	-0.014	33.940	0.104	0.104	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:ASP)