FMO DATABASE

FMODB ID: 98L12

Calculation Name: 1ORS-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ORS

Chain ID: C

ChEMBL ID:

UniProt ID: P01869

Base Structure: X-ray

Registration Date: 2023-09-22

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

DOI:

Apendix: None

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	132
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1058111.234629
FMO2-HF: Nuclear repulsion	1008306.631084
FMO2-HF: Total energy	-49804.603545
FMO2-MP2: Total energy	-49953.830016

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(C:20:ASP)

Summations of interaction energy for fragment #1(C:20: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.
-29.059	-27.255	-0.025	-0.698	-1.08	0.002

Interaction energy analysis for fragmet #1(C:20:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.980 / q_NPA : -0.997

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	C	22	MET	0	0.002	0.017	3.810	-4.162	-2.358	-0.025	-0.698	-1.080	0.002
4	C	23	GLU	-1	-0.862	-0.929	5.999	24.096	24.096	0.000	0.000	0.000	0.000
5	C	24	HIS	0	0.059	0.032	8.620	-3.224	-3.224	0.000	0.000	0.000	0.000
6	C	25	PRO	0	0.086	0.039	9.999	-1.320	-1.320	0.000	0.000	0.000	0.000
7	C	26	LEU	0	-0.018	-0.011	13.011	-1.663	-1.663	0.000	0.000	0.000	0.000
8	C	27	VAL	0	-0.038	-0.031	10.144	-1.272	-1.272	0.000	0.000	0.000	0.000
9	C	28	GLU	-1	-0.836	-0.896	13.379	18.624	18.624	0.000	0.000	0.000	0.000
10	C	29	LEU	0	-0.025	-0.005	15.263	-1.336	-1.336	0.000	0.000	0.000	0.000
11	C	30	GLY	0	0.032	0.008	16.820	-1.083	-1.083	0.000	0.000	0.000	0.000
12	C	31	VAL	0	0.017	-0.004	14.648	-0.949	-0.949	0.000	0.000	0.000	0.000
13	C	32	SER	0	0.004	0.011	17.855	-1.130	-1.130	0.000	0.000	0.000	0.000
14	C	33	TYR	0	-0.005	-0.016	20.732	-0.871	-0.871	0.000	0.000	0.000	0.000
15	C	34	ALA	0	0.018	0.003	20.480	-0.684	-0.684	0.000	0.000	0.000	0.000
16	C	35	ALA	0	0.011	0.007	22.356	-0.610	-0.610	0.000	0.000	0.000	0.000
17	C	36	LEU	0	-0.003	0.005	23.966	-0.640	-0.640	0.000	0.000	0.000	0.000
18	C	37	LEU	0	0.019	0.004	24.234	-0.569	-0.569	0.000	0.000	0.000	0.000
19	C	38	SER	0	-0.025	-0.006	25.159	-0.481	-0.481	0.000	0.000	0.000	0.000
20	C	39	VAL	0	0.020	0.008	27.206	-0.388	-0.388	0.000	0.000	0.000	0.000
21	C	40	ILE	0	-0.013	-0.009	30.130	-0.414	-0.414	0.000	0.000	0.000	0.000
22	C	41	VAL	0	-0.006	0.004	28.402	-0.358	-0.358	0.000	0.000	0.000	0.000
23	C	42	VAL	0	0.013	0.010	31.520	-0.331	-0.331	0.000	0.000	0.000	0.000
24	C	43	VAL	0	0.003	0.005	33.875	-0.353	-0.353	0.000	0.000	0.000	0.000
25	C	44	VAL	0	-0.031	0.007	34.286	-0.329	-0.329	0.000	0.000	0.000	0.000
26	C	45	GLU	-1	-0.802	-0.864	35.061	9.064	9.064	0.000	0.000	0.000	0.000
27	C	46	TYR	0	-0.092	-0.038	37.003	-0.237	-0.237	0.000	0.000	0.000	0.000
28	C	47	THR	0	-0.048	-0.050	39.134	-0.210	-0.210	0.000	0.000	0.000	0.000
29	C	48	MET	0	-0.021	-0.008	38.767	-0.276	-0.276	0.000	0.000	0.000	0.000
30	C	49	GLN	0	0.020	0.017	40.749	0.010	0.010	0.000	0.000	0.000	0.000
31	C	50	LEU	0	-0.053	-0.025	36.416	-0.079	-0.079	0.000	0.000	0.000	0.000
32	C	51	SER	0	0.030	0.009	40.361	-0.112	-0.112	0.000	0.000	0.000	0.000
33	C	52	GLY	0	0.040	0.020	39.055	0.079	0.079	0.000	0.000	0.000	0.000
34	C	53	GLU	-1	-0.838	-0.894	37.014	8.328	8.328	0.000	0.000	0.000	0.000
35	C	54	TYR	0	-0.022	-0.050	35.510	0.308	0.308	0.000	0.000	0.000	0.000
36	C	55	LEU	0	0.009	0.017	35.164	0.279	0.279	0.000	0.000	0.000	0.000
37	C	56	VAL	0	0.004	-0.011	32.336	0.287	0.287	0.000	0.000	0.000	0.000
38	C	57	ARG	1	0.958	0.977	29.606	-10.141	-10.141	0.000	0.000	0.000	0.000
39	C	58	LEU	0	-0.005	0.017	29.918	0.457	0.457	0.000	0.000	0.000	0.000
40	C	59	TYR	0	-0.003	-0.042	29.732	0.370	0.370	0.000	0.000	0.000	0.000
41	C	60	LEU	0	-0.015	0.007	26.930	0.408	0.408	0.000	0.000	0.000	0.000
42	C	61	VAL	0	-0.012	-0.006	25.453	0.604	0.604	0.000	0.000	0.000	0.000
43	C	62	ASP	-1	-0.741	-0.858	24.894	12.136	12.136	0.000	0.000	0.000	0.000
44	C	63	LEU	0	-0.024	-0.001	23.467	0.390	0.390	0.000	0.000	0.000	0.000
45	C	64	ILE	0	0.010	-0.001	19.800	0.648	0.648	0.000	0.000	0.000	0.000
46	C	65	LEU	0	-0.003	0.001	20.231	0.893	0.893	0.000	0.000	0.000	0.000
47	C	66	VAL	0	-0.003	0.006	21.086	0.583	0.583	0.000	0.000	0.000	0.000
48	C	67	ILE	0	0.008	0.009	16.939	0.501	0.501	0.000	0.000	0.000	0.000
49	C	68	ILE	0	-0.037	-0.006	15.708	1.081	1.081	0.000	0.000	0.000	0.000
50	C	69	LEU	0	-0.011	-0.021	16.353	0.950	0.950	0.000	0.000	0.000	0.000
51	C	70	TRP	0	-0.051	-0.008	17.706	0.055	0.055	0.000	0.000	0.000	0.000
52	C	71	ALA	0	0.002	-0.005	12.444	0.312	0.312	0.000	0.000	0.000	0.000
53	C	72	ASP	-1	-0.766	-0.892	13.284	18.668	18.668	0.000	0.000	0.000	0.000
54	C	73	TYR	0	-0.039	-0.022	14.303	0.216	0.216	0.000	0.000	0.000	0.000
55	C	74	ALA	0	0.019	0.005	13.376	-0.262	-0.262	0.000	0.000	0.000	0.000
56	C	75	TYR	0	-0.068	-0.059	6.982	0.918	0.918	0.000	0.000	0.000	0.000
57	C	76	ARG	1	0.809	0.875	11.476	-16.620	-16.620	0.000	0.000	0.000	0.000
58	C	77	ALA	0	-0.019	-0.004	14.052	-0.717	-0.717	0.000	0.000	0.000	0.000
59	C	78	TYR	0	-0.023	-0.021	10.416	-0.120	-0.120	0.000	0.000	0.000	0.000
60	C	79	LYS	1	0.918	0.993	7.044	-29.508	-29.508	0.000	0.000	0.000	0.000
61	C	80	SER	0	-0.033	-0.041	12.151	-0.910	-0.910	0.000	0.000	0.000	0.000
62	C	81	GLY	0	-0.032	0.003	15.863	-0.588	-0.588	0.000	0.000	0.000	0.000
63	C	82	ASP	-1	-0.927	-0.965	14.332	16.899	16.899	0.000	0.000	0.000	0.000
64	C	83	PRO	0	0.045	0.009	13.666	-0.602	-0.602	0.000	0.000	0.000	0.000
65	C	84	ALA	0	-0.031	-0.013	16.261	-0.673	-0.673	0.000	0.000	0.000	0.000
66	C	85	GLY	0	-0.026	-0.013	19.982	-0.422	-0.422	0.000	0.000	0.000	0.000
67	C	86	TYR	0	0.070	0.053	18.112	-0.506	-0.506	0.000	0.000	0.000	0.000
68	C	87	VAL	0	0.068	0.025	18.761	-0.529	-0.529	0.000	0.000	0.000	0.000
69	C	88	LYS	1	0.899	0.953	21.249	-11.838	-11.838	0.000	0.000	0.000	0.000
70	C	89	LYS	1	0.917	0.966	23.445	-12.334	-12.334	0.000	0.000	0.000	0.000
71	C	90	THR	0	-0.068	-0.036	20.608	-0.532	-0.532	0.000	0.000	0.000	0.000
72	C	91	LEU	0	0.092	0.046	23.600	0.249	0.249	0.000	0.000	0.000	0.000
73	C	92	TYR	0	0.013	0.022	24.301	-0.173	-0.173	0.000	0.000	0.000	0.000
74	C	93	GLU	-1	-0.747	-0.856	21.042	14.340	14.340	0.000	0.000	0.000	0.000
75	C	94	ILE	0	-0.012	0.000	22.070	0.255	0.255	0.000	0.000	0.000	0.000
76	C	95	PRO	0	-0.011	-0.011	24.899	0.074	0.074	0.000	0.000	0.000	0.000
77	C	96	ALA	0	0.009	0.008	25.522	-0.155	-0.155	0.000	0.000	0.000	0.000
78	C	97	LEU	0	-0.027	-0.020	20.474	0.121	0.121	0.000	0.000	0.000	0.000
79	C	98	VAL	0	-0.015	-0.001	24.044	0.201	0.201	0.000	0.000	0.000	0.000
80	C	99	PRO	0	0.013	0.005	25.191	-0.252	-0.252	0.000	0.000	0.000	0.000
81	C	100	ALA	0	0.065	0.026	27.551	-0.360	-0.360	0.000	0.000	0.000	0.000
82	C	101	GLY	0	0.039	0.001	30.305	-0.338	-0.338	0.000	0.000	0.000	0.000
83	C	102	LEU	0	-0.065	-0.028	28.901	-0.265	-0.265	0.000	0.000	0.000	0.000
84	C	103	LEU	0	0.025	0.005	30.972	-0.297	-0.297	0.000	0.000	0.000	0.000
85	C	104	ALA	0	0.017	0.025	33.920	-0.324	-0.324	0.000	0.000	0.000	0.000
86	C	105	LEU	0	-0.005	0.003	33.157	-0.281	-0.281	0.000	0.000	0.000	0.000
87	C	106	ILE	0	-0.008	-0.010	32.776	-0.272	-0.272	0.000	0.000	0.000	0.000
88	C	107	GLU	-1	-0.841	-0.917	36.710	7.529	7.529	0.000	0.000	0.000	0.000
89	C	108	GLY	0	0.028	0.014	39.424	-0.253	-0.253	0.000	0.000	0.000	0.000
90	C	109	HIS	0	0.009	0.004	39.155	-0.212	-0.212	0.000	0.000	0.000	0.000
91	C	110	LEU	0	-0.031	-0.022	38.989	-0.189	-0.189	0.000	0.000	0.000	0.000
92	C	111	ALA	0	-0.025	-0.020	42.397	-0.207	-0.207	0.000	0.000	0.000	0.000
93	C	112	GLY	0	-0.005	0.011	44.470	-0.189	-0.189	0.000	0.000	0.000	0.000
94	C	113	LEU	0	-0.031	-0.012	42.971	-0.140	-0.140	0.000	0.000	0.000	0.000
95	C	114	GLY	0	0.013	0.012	46.755	-0.108	-0.108	0.000	0.000	0.000	0.000
96	C	115	LEU	0	-0.017	0.001	43.304	-0.086	-0.086	0.000	0.000	0.000	0.000
97	C	116	PHE	0	0.056	-0.001	44.754	0.173	0.173	0.000	0.000	0.000	0.000
98	C	117	ARG	1	0.935	0.970	45.569	-6.383	-6.383	0.000	0.000	0.000	0.000
99	C	118	LEU	0	0.035	0.006	40.967	0.070	0.070	0.000	0.000	0.000	0.000
100	C	119	VAL	0	0.043	0.037	41.159	0.175	0.175	0.000	0.000	0.000	0.000
101	C	120	ARG	1	0.916	0.969	41.765	-6.698	-6.698	0.000	0.000	0.000	0.000
102	C	121	LEU	0	0.003	-0.006	39.236	0.077	0.077	0.000	0.000	0.000	0.000
103	C	122	LEU	0	-0.002	0.013	35.500	0.201	0.201	0.000	0.000	0.000	0.000
104	C	123	ARG	1	0.883	0.918	37.300	-7.233	-7.233	0.000	0.000	0.000	0.000
105	C	124	PHE	0	-0.016	-0.019	38.544	0.029	0.029	0.000	0.000	0.000	0.000
106	C	125	LEU	0	0.016	0.017	31.470	0.129	0.129	0.000	0.000	0.000	0.000
107	C	126	ARG	1	0.930	0.943	33.597	-8.492	-8.492	0.000	0.000	0.000	0.000
108	C	127	ILE	0	-0.031	-0.012	34.713	0.141	0.141	0.000	0.000	0.000	0.000
109	C	128	LEU	0	0.003	-0.002	32.549	0.125	0.125	0.000	0.000	0.000	0.000
110	C	129	LEU	0	0.007	0.019	29.554	0.215	0.215	0.000	0.000	0.000	0.000
111	C	130	ILE	0	-0.001	-0.010	30.524	0.287	0.287	0.000	0.000	0.000	0.000
112	C	131	ILE	0	-0.010	-0.004	32.417	0.133	0.133	0.000	0.000	0.000	0.000
113	C	132	SER	0	-0.055	-0.042	27.639	0.299	0.299	0.000	0.000	0.000	0.000
114	C	133	ARG	1	0.792	0.864	27.137	-11.153	-11.153	0.000	0.000	0.000	0.000
115	C	134	GLY	0	0.015	0.016	28.542	0.192	0.192	0.000	0.000	0.000	0.000
116	C	135	SER	0	-0.051	-0.028	28.578	0.053	0.053	0.000	0.000	0.000	0.000
117	C	136	LYS	1	0.883	0.934	19.510	-15.009	-15.009	0.000	0.000	0.000	0.000
118	C	137	PHE	0	-0.025	-0.003	25.641	0.317	0.317	0.000	0.000	0.000	0.000
119	C	138	LEU	0	0.003	-0.012	27.771	0.088	0.088	0.000	0.000	0.000	0.000
120	C	139	SER	0	0.009	0.012	24.252	-0.043	-0.043	0.000	0.000	0.000	0.000
121	C	140	ALA	0	0.028	0.028	23.726	0.231	0.231	0.000	0.000	0.000	0.000
122	C	141	ILE	0	-0.023	-0.011	24.726	0.107	0.107	0.000	0.000	0.000	0.000
123	C	142	ALA	0	-0.021	-0.012	27.221	-0.055	-0.055	0.000	0.000	0.000	0.000
124	C	143	ASP	-1	-0.878	-0.942	22.070	13.934	13.934	0.000	0.000	0.000	0.000
125	C	144	ALA	0	-0.072	-0.044	23.851	0.263	0.263	0.000	0.000	0.000	0.000
126	C	145	ALA	0	-0.025	-0.021	25.010	-0.092	-0.092	0.000	0.000	0.000	0.000
127	C	146	ASP	-1	-0.767	-0.835	24.479	11.531	11.531	0.000	0.000	0.000	0.000
128	C	147	LYS	1	0.798	0.881	16.837	-17.615	-17.615	0.000	0.000	0.000	0.000
129	C	148	LEU	0	-0.071	-0.017	23.744	0.013	0.013	0.000	0.000	0.000	0.000
130	C	149	VAL	0	-0.061	-0.033	26.942	-0.253	-0.253	0.000	0.000	0.000	0.000
131	C	150	PRO	0	-0.014	0.015	25.820	-0.160	-0.160	0.000	0.000	0.000	0.000
132	C	151	ARG	1	0.831	0.868	27.719	-11.105	-11.105	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:20:ASP)