FMO DATABASE

FMODB ID: LNQK9

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1058988.68652
FMO2-HF: Nuclear repulsion	1009185.012999
FMO2-HF: Total energy	-49803.673521
FMO2-MP2: Total energy	-49953.038673

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.
-24.47	-22.635	-0.025	-0.7	-1.111	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 : -0.985 / q_NPA : -1.000

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	C	22	MET	0	-0.004	0.013	3.810	-4.496	-2.661	-0.025	-0.700	-1.111	0.002
4	C	23	GLU	-1	-0.911	-0.969	5.954	23.482	23.482	0.000	0.000	0.000	0.000
5	C	24	HIS	0	0.057	0.033	8.701	-3.073	-3.073	0.000	0.000	0.000	0.000
6	C	25	PRO	0	0.095	0.050	10.415	-1.359	-1.359	0.000	0.000	0.000	0.000
7	C	26	LEU	0	-0.041	-0.025	13.053	-1.652	-1.652	0.000	0.000	0.000	0.000
8	C	27	VAL	0	-0.050	-0.036	9.857	-1.192	-1.192	0.000	0.000	0.000	0.000
9	C	28	GLU	-1	-0.899	-0.949	13.073	20.517	20.517	0.000	0.000	0.000	0.000
10	C	29	LEU	0	-0.030	-0.008	15.279	-1.406	-1.406	0.000	0.000	0.000	0.000
11	C	30	GLY	0	0.025	0.004	16.649	-1.105	-1.105	0.000	0.000	0.000	0.000
12	C	31	VAL	0	0.022	0.004	14.650	-1.051	-1.051	0.000	0.000	0.000	0.000
13	C	32	SER	0	-0.004	0.006	17.733	-1.171	-1.171	0.000	0.000	0.000	0.000
14	C	33	TYR	0	-0.011	-0.017	20.619	-0.897	-0.897	0.000	0.000	0.000	0.000
15	C	34	ALA	0	0.023	0.006	19.968	-0.697	-0.697	0.000	0.000	0.000	0.000
16	C	35	ALA	0	0.017	0.008	21.905	-0.603	-0.603	0.000	0.000	0.000	0.000
17	C	36	LEU	0	0.001	0.009	23.961	-0.653	-0.653	0.000	0.000	0.000	0.000
18	C	37	LEU	0	0.009	0.007	23.468	-0.584	-0.584	0.000	0.000	0.000	0.000
19	C	38	SER	0	-0.027	-0.014	24.827	-0.457	-0.457	0.000	0.000	0.000	0.000
20	C	39	VAL	0	0.014	0.002	26.751	-0.400	-0.400	0.000	0.000	0.000	0.000
21	C	40	ILE	0	-0.018	-0.012	29.680	-0.421	-0.421	0.000	0.000	0.000	0.000
22	C	41	VAL	0	-0.016	0.002	27.879	-0.352	-0.352	0.000	0.000	0.000	0.000
23	C	42	VAL	0	0.016	0.008	30.905	-0.327	-0.327	0.000	0.000	0.000	0.000
24	C	43	VAL	0	0.001	0.009	33.372	-0.355	-0.355	0.000	0.000	0.000	0.000
25	C	44	VAL	0	-0.029	0.006	33.151	-0.332	-0.332	0.000	0.000	0.000	0.000
26	C	45	GLU	-1	-0.872	-0.938	34.181	9.081	9.081	0.000	0.000	0.000	0.000
27	C	46	TYR	0	-0.096	-0.040	36.393	-0.242	-0.242	0.000	0.000	0.000	0.000
28	C	47	THR	0	-0.055	-0.048	38.428	-0.211	-0.211	0.000	0.000	0.000	0.000
29	C	48	MET	0	-0.026	-0.013	38.035	-0.280	-0.280	0.000	0.000	0.000	0.000
30	C	49	GLN	0	0.024	0.019	40.151	0.043	0.043	0.000	0.000	0.000	0.000
31	C	50	LEU	0	-0.051	-0.022	35.752	-0.071	-0.071	0.000	0.000	0.000	0.000
32	C	51	SER	0	0.029	0.006	39.786	-0.110	-0.110	0.000	0.000	0.000	0.000
33	C	52	GLY	0	0.038	0.015	38.517	0.078	0.078	0.000	0.000	0.000	0.000
34	C	53	GLU	-1	-0.847	-0.920	36.510	8.358	8.358	0.000	0.000	0.000	0.000
35	C	54	TYR	0	-0.012	-0.024	34.991	0.310	0.310	0.000	0.000	0.000	0.000
36	C	55	LEU	0	0.017	0.023	34.612	0.268	0.268	0.000	0.000	0.000	0.000
37	C	56	VAL	0	0.005	-0.007	31.630	0.287	0.287	0.000	0.000	0.000	0.000
38	C	57	ARG	1	0.964	0.977	29.263	-10.154	-10.154	0.000	0.000	0.000	0.000
39	C	58	LEU	0	-0.011	0.009	29.367	0.457	0.457	0.000	0.000	0.000	0.000
40	C	59	TYR	0	0.002	-0.026	29.151	0.367	0.367	0.000	0.000	0.000	0.000
41	C	60	LEU	0	-0.022	0.007	26.388	0.408	0.408	0.000	0.000	0.000	0.000
42	C	61	VAL	0	-0.011	-0.003	24.894	0.610	0.610	0.000	0.000	0.000	0.000
43	C	62	ASP	-1	-0.735	-0.876	24.306	12.194	12.194	0.000	0.000	0.000	0.000
44	C	63	LEU	0	-0.012	0.001	22.885	0.394	0.394	0.000	0.000	0.000	0.000
45	C	64	ILE	0	0.018	-0.004	19.279	0.654	0.654	0.000	0.000	0.000	0.000
46	C	65	LEU	0	-0.007	-0.003	19.634	0.911	0.911	0.000	0.000	0.000	0.000
47	C	66	VAL	0	-0.001	0.014	20.536	0.590	0.590	0.000	0.000	0.000	0.000
48	C	67	ILE	0	0.004	0.004	16.340	0.492	0.492	0.000	0.000	0.000	0.000
49	C	68	ILE	0	-0.042	-0.007	15.580	1.093	1.093	0.000	0.000	0.000	0.000
50	C	69	LEU	0	-0.018	-0.029	16.085	0.925	0.925	0.000	0.000	0.000	0.000
51	C	70	TRP	0	-0.067	-0.014	17.316	0.023	0.023	0.000	0.000	0.000	0.000
52	C	71	ALA	0	0.014	0.002	12.360	0.276	0.276	0.000	0.000	0.000	0.000
53	C	72	ASP	-1	-0.839	-0.931	13.265	19.908	19.908	0.000	0.000	0.000	0.000
54	C	73	TYR	0	-0.028	-0.034	14.283	0.119	0.119	0.000	0.000	0.000	0.000
55	C	74	ALA	0	0.013	0.004	13.285	-0.323	-0.323	0.000	0.000	0.000	0.000
56	C	75	TYR	0	-0.028	-0.015	6.970	0.978	0.978	0.000	0.000	0.000	0.000
57	C	76	ARG	1	0.818	0.894	11.455	-16.601	-16.601	0.000	0.000	0.000	0.000
58	C	77	ALA	0	-0.022	-0.028	14.031	-0.729	-0.729	0.000	0.000	0.000	0.000
59	C	78	TYR	0	-0.028	-0.029	10.292	-0.046	-0.046	0.000	0.000	0.000	0.000
60	C	79	LYS	1	0.919	0.990	7.229	-28.724	-28.724	0.000	0.000	0.000	0.000
61	C	80	SER	0	-0.012	-0.013	12.133	-0.922	-0.922	0.000	0.000	0.000	0.000
62	C	81	GLY	0	-0.039	0.002	15.845	-0.566	-0.566	0.000	0.000	0.000	0.000
63	C	82	ASP	-1	-0.917	-0.962	14.317	16.371	16.371	0.000	0.000	0.000	0.000
64	C	83	PRO	0	0.040	0.008	13.731	-0.546	-0.546	0.000	0.000	0.000	0.000
65	C	84	ALA	0	-0.027	-0.009	16.246	-0.675	-0.675	0.000	0.000	0.000	0.000
66	C	85	GLY	0	-0.024	-0.009	19.967	-0.426	-0.426	0.000	0.000	0.000	0.000
67	C	86	TYR	0	0.068	0.059	17.974	-0.478	-0.478	0.000	0.000	0.000	0.000
68	C	87	VAL	0	0.074	0.018	18.881	-0.536	-0.536	0.000	0.000	0.000	0.000
69	C	88	LYS	1	0.903	0.949	21.230	-11.735	-11.735	0.000	0.000	0.000	0.000
70	C	89	LYS	1	0.936	0.979	23.385	-12.445	-12.445	0.000	0.000	0.000	0.000
71	C	90	THR	0	-0.068	-0.020	20.540	-0.280	-0.280	0.000	0.000	0.000	0.000
72	C	91	LEU	0	0.071	0.041	23.580	0.270	0.270	0.000	0.000	0.000	0.000
73	C	92	TYR	0	0.024	0.012	24.765	-0.151	-0.151	0.000	0.000	0.000	0.000
74	C	93	GLU	-1	-0.782	-0.890	20.946	14.222	14.222	0.000	0.000	0.000	0.000
75	C	94	ILE	0	-0.026	0.001	22.464	0.265	0.265	0.000	0.000	0.000	0.000
76	C	95	PRO	0	-0.017	-0.016	24.880	0.076	0.076	0.000	0.000	0.000	0.000
77	C	96	ALA	0	0.023	0.007	25.723	-0.155	-0.155	0.000	0.000	0.000	0.000
78	C	97	LEU	0	-0.039	-0.015	20.449	0.127	0.127	0.000	0.000	0.000	0.000
79	C	98	VAL	0	-0.014	0.004	24.026	0.214	0.214	0.000	0.000	0.000	0.000
80	C	99	PRO	0	0.000	-0.001	25.043	-0.251	-0.251	0.000	0.000	0.000	0.000
81	C	100	ALA	0	0.084	0.027	27.343	-0.350	-0.350	0.000	0.000	0.000	0.000
82	C	101	GLY	0	0.031	0.001	29.886	-0.341	-0.341	0.000	0.000	0.000	0.000
83	C	102	LEU	0	-0.057	-0.021	28.797	-0.255	-0.255	0.000	0.000	0.000	0.000
84	C	103	LEU	0	0.007	-0.010	30.737	-0.311	-0.311	0.000	0.000	0.000	0.000
85	C	104	ALA	0	0.037	0.038	33.774	-0.318	-0.318	0.000	0.000	0.000	0.000
86	C	105	LEU	0	-0.003	-0.003	32.554	-0.283	-0.283	0.000	0.000	0.000	0.000
87	C	106	ILE	0	-0.024	-0.012	32.633	-0.270	-0.270	0.000	0.000	0.000	0.000
88	C	107	GLU	-1	-0.949	-0.985	36.541	7.619	7.619	0.000	0.000	0.000	0.000
89	C	108	GLY	0	0.030	0.017	39.263	-0.255	-0.255	0.000	0.000	0.000	0.000
90	C	109	HIS	0	0.003	0.003	39.033	-0.169	-0.169	0.000	0.000	0.000	0.000
91	C	110	LEU	0	-0.046	-0.029	38.851	-0.195	-0.195	0.000	0.000	0.000	0.000
92	C	111	ALA	0	-0.022	-0.016	42.269	-0.209	-0.209	0.000	0.000	0.000	0.000
93	C	112	GLY	0	-0.003	0.011	44.307	-0.191	-0.191	0.000	0.000	0.000	0.000
94	C	113	LEU	0	-0.034	-0.013	42.898	-0.134	-0.134	0.000	0.000	0.000	0.000
95	C	114	GLY	0	0.015	0.014	46.590	-0.109	-0.109	0.000	0.000	0.000	0.000
96	C	115	LEU	0	-0.013	0.003	43.203	-0.087	-0.087	0.000	0.000	0.000	0.000
97	C	116	PHE	0	0.060	-0.001	44.739	0.173	0.173	0.000	0.000	0.000	0.000
98	C	117	ARG	1	0.934	0.973	45.423	-6.415	-6.415	0.000	0.000	0.000	0.000
99	C	118	LEU	0	0.034	-0.001	40.811	0.066	0.066	0.000	0.000	0.000	0.000
100	C	119	VAL	0	0.050	0.042	41.143	0.167	0.167	0.000	0.000	0.000	0.000
101	C	120	ARG	1	0.908	0.964	41.749	-6.717	-6.717	0.000	0.000	0.000	0.000
102	C	121	LEU	0	-0.004	-0.010	39.259	0.075	0.075	0.000	0.000	0.000	0.000
103	C	122	LEU	0	0.030	0.029	35.546	0.194	0.194	0.000	0.000	0.000	0.000
104	C	123	ARG	1	0.971	0.978	37.283	-7.138	-7.138	0.000	0.000	0.000	0.000
105	C	124	PHE	0	-0.007	-0.020	38.526	0.024	0.024	0.000	0.000	0.000	0.000
106	C	125	LEU	0	0.029	0.025	31.472	0.117	0.117	0.000	0.000	0.000	0.000
107	C	126	ARG	1	1.002	1.006	33.579	-8.448	-8.448	0.000	0.000	0.000	0.000
108	C	127	ILE	0	-0.035	-0.011	34.695	0.145	0.145	0.000	0.000	0.000	0.000
109	C	128	LEU	0	-0.001	-0.009	32.616	0.122	0.122	0.000	0.000	0.000	0.000
110	C	129	LEU	0	0.010	0.023	29.498	0.203	0.203	0.000	0.000	0.000	0.000
111	C	130	ILE	0	0.000	-0.011	30.505	0.281	0.281	0.000	0.000	0.000	0.000
112	C	131	ILE	0	-0.017	-0.006	32.397	0.133	0.133	0.000	0.000	0.000	0.000
113	C	132	SER	0	-0.054	-0.032	27.527	0.298	0.298	0.000	0.000	0.000	0.000
114	C	133	ARG	1	0.803	0.887	27.239	-11.204	-11.204	0.000	0.000	0.000	0.000
115	C	134	GLY	0	0.017	0.021	28.542	0.191	0.191	0.000	0.000	0.000	0.000
116	C	135	SER	0	-0.044	-0.024	28.632	0.074	0.074	0.000	0.000	0.000	0.000
117	C	136	LYS	1	0.985	0.991	19.921	-14.825	-14.825	0.000	0.000	0.000	0.000
118	C	137	PHE	0	-0.007	0.019	25.641	0.344	0.344	0.000	0.000	0.000	0.000
119	C	138	LEU	0	0.003	-0.013	27.771	0.087	0.087	0.000	0.000	0.000	0.000
120	C	139	SER	0	-0.085	-0.038	24.525	0.150	0.150	0.000	0.000	0.000	0.000
121	C	140	ALA	0	0.086	0.047	23.708	0.192	0.192	0.000	0.000	0.000	0.000
122	C	141	ILE	0	-0.043	-0.022	24.726	0.101	0.101	0.000	0.000	0.000	0.000
123	C	142	ALA	0	-0.029	-0.018	27.207	-0.074	-0.074	0.000	0.000	0.000	0.000
124	C	143	ASP	-1	-0.842	-0.918	22.105	13.731	13.731	0.000	0.000	0.000	0.000
125	C	144	ALA	0	-0.081	-0.049	23.886	0.275	0.275	0.000	0.000	0.000	0.000
126	C	145	ALA	0	-0.026	-0.022	25.038	-0.098	-0.098	0.000	0.000	0.000	0.000
127	C	146	ASP	-1	-0.877	-0.933	24.398	11.692	11.692	0.000	0.000	0.000	0.000
128	C	147	LYS	1	0.911	0.942	17.800	-16.414	-16.414	0.000	0.000	0.000	0.000
129	C	148	LEU	0	-0.068	-0.014	23.775	0.018	0.018	0.000	0.000	0.000	0.000
130	C	149	VAL	0	-0.054	-0.027	26.967	-0.254	-0.254	0.000	0.000	0.000	0.000
131	C	150	PRO	0	-0.005	0.018	25.984	-0.141	-0.141	0.000	0.000	0.000	0.000
132	C	151	ARG	1	0.933	0.966	27.759	-10.865	-10.865	0.000	0.000	0.000	0.000

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