FMO DATABASE

FMODB ID: 5JQ2Z

Calculation Name: 1L1S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L1S

Chain ID: A

ChEMBL ID:

UniProt ID: O27535

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	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	111
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-877540.671528
FMO2-HF: Nuclear repulsion	833565.415293
FMO2-HF: Total energy	-43975.256236
FMO2-MP2: Total energy	-44101.458197

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:3:ASP)

Summations of interaction energy for fragment #1(A:3: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.
113.051	118.878	5.487	-5.363	-5.952	0.002

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.942 / q_NPA : -0.987

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	5	ARG	1	0.831	0.921	3.818	-40.610	-39.396	-0.017	-0.573	-0.624	0.003
4	A	6	VAL	0	-0.007	0.005	6.508	-1.318	-1.318	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.013	-0.004	10.074	-0.854	-0.854	0.000	0.000	0.000	0.000
6	A	8	PHE	0	0.008	-0.011	12.510	-0.542	-0.542	0.000	0.000	0.000	0.000
7	A	9	HIS	0	-0.051	-0.017	16.363	0.050	0.050	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.009	-0.002	19.857	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.770	-0.873	22.942	12.013	12.013	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.823	-0.891	26.366	10.963	10.963	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.797	-0.917	27.373	10.281	10.281	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.851	-0.896	29.466	10.668	10.668	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.841	-0.934	28.879	10.336	10.336	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.057	-0.037	27.868	0.322	0.322	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.840	0.916	24.753	-11.293	-11.293	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.003	0.005	24.042	0.805	0.805	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.031	0.008	23.211	0.701	0.701	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.041	-0.006	21.554	0.611	0.611	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.021	-0.010	17.974	0.935	0.935	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.021	0.013	18.253	1.132	1.132	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.003	0.003	18.252	0.690	0.690	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.045	-0.042	16.389	0.722	0.722	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.020	-0.005	13.726	1.642	1.642	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.809	0.878	13.252	-13.500	-13.500	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.053	-0.018	14.046	1.854	1.854	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.057	0.020	9.326	1.132	1.132	0.000	0.000	0.000	0.000
27	A	29	MET	0	-0.065	-0.031	9.398	3.128	3.128	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.051	-0.019	10.547	-0.282	-0.282	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.983	-0.983	10.127	27.693	27.693	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.042	-0.015	5.156	3.201	3.312	-0.001	-0.002	-0.108	0.000
31	A	33	GLU	-1	-0.983	-0.981	3.988	46.652	46.894	0.001	-0.064	-0.179	0.000
32	A	34	SER	0	-0.015	-0.014	1.934	-16.404	-13.912	3.847	-3.120	-3.219	0.019
33	A	35	VAL	0	0.010	-0.009	2.513	10.869	12.478	1.658	-1.587	-1.681	-0.020
34	A	36	ARG	1	0.874	0.945	4.739	-31.260	-31.101	-0.001	-0.017	-0.141	0.000
35	A	37	ILE	0	0.037	0.003	6.512	0.202	0.202	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.781	-0.884	10.128	18.967	18.967	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.019	0.021	13.193	0.338	0.338	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.042	-0.012	16.684	-0.735	-0.735	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.029	0.020	19.250	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.058	-0.066	22.793	-0.233	-0.233	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.016	0.006	25.926	-0.157	-0.157	0.000	0.000	0.000	0.000
42	A	44	MET	0	0.027	0.007	29.362	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.015	0.029	26.208	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.037	-0.021	26.039	0.326	0.326	0.000	0.000	0.000	0.000
45	A	47	ASN	0	-0.040	-0.030	27.094	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.001	0.000	24.453	-0.119	-0.119	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.053	-0.033	21.950	0.240	0.240	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.841	0.898	25.654	-9.207	-9.207	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.857	0.908	28.851	-9.475	-9.475	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.920	-0.950	30.296	9.093	9.093	0.000	0.000	0.000	0.000
51	A	53	SER	0	0.005	0.024	27.860	-0.202	-0.202	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.879	-0.928	30.297	9.811	9.811	0.000	0.000	0.000	0.000
53	A	55	TYR	0	0.006	-0.028	25.568	0.317	0.317	0.000	0.000	0.000	0.000
54	A	56	SER	0	0.003	-0.001	25.444	0.549	0.549	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.011	0.016	25.370	0.333	0.333	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.804	-0.900	22.414	13.355	13.355	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.019	-0.012	21.183	0.738	0.738	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.021	-0.013	20.589	0.546	0.546	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.863	-0.914	19.808	15.208	15.208	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.004	-0.013	16.148	0.763	0.763	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.021	-0.020	15.917	1.053	1.053	0.000	0.000	0.000	0.000
62	A	64	GLY	0	-0.045	-0.007	16.364	0.480	0.480	0.000	0.000	0.000	0.000
63	A	65	GLN	0	-0.103	-0.062	14.127	1.034	1.034	0.000	0.000	0.000	0.000
64	A	66	GLY	0	-0.013	0.001	11.844	1.631	1.631	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.050	-0.013	11.877	1.089	1.089	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.810	0.894	13.264	-17.947	-17.947	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.054	0.021	15.028	0.434	0.434	0.000	0.000	0.000	0.000
68	A	70	CYS	0	-0.072	-0.037	16.930	-0.242	-0.242	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.087	0.040	19.798	-0.077	-0.077	0.000	0.000	0.000	0.000
70	A	72	CYM	-1	-0.903	-0.874	23.523	11.453	11.453	0.000	0.000	0.000	0.000
71	A	73	SER	0	0.028	0.004	25.274	-0.431	-0.431	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.103	-0.069	27.520	-0.633	-0.633	0.000	0.000	0.000	0.000
73	A	75	THR	0	0.037	-0.023	27.851	-0.294	-0.294	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.058	0.049	27.143	-0.301	-0.301	0.000	0.000	0.000	0.000
75	A	77	ARG	1	1.014	1.016	30.883	-8.582	-8.582	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.084	-0.041	33.476	-0.258	-0.258	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.053	-0.036	32.609	-0.181	-0.181	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.061	-0.020	34.905	-0.071	-0.071	0.000	0.000	0.000	0.000
79	A	81	MET	0	-0.037	0.005	31.888	0.040	0.040	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.895	-0.966	31.872	9.041	9.041	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.022	-0.013	28.745	0.157	0.157	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.880	-0.927	29.284	9.150	9.150	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.846	-0.910	31.778	8.787	8.787	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.084	-0.037	25.349	0.135	0.135	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.008	0.000	24.361	-0.264	-0.264	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.952	-0.978	24.995	11.071	11.071	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.009	-0.013	21.405	0.262	0.262	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.049	-0.009	20.059	0.727	0.727	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.789	-0.863	18.113	14.341	14.341	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.010	-0.008	21.091	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.027	-0.008	18.819	0.201	0.201	0.000	0.000	0.000	0.000
92	A	94	SER	0	0.010	-0.016	22.084	-0.316	-0.316	0.000	0.000	0.000	0.000
93	A	95	SER	0	0.021	-0.017	23.297	-0.366	-0.366	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.062	0.014	22.012	0.564	0.564	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.060	0.019	21.150	0.641	0.641	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.008	0.010	21.647	0.416	0.416	0.000	0.000	0.000	0.000
97	A	99	HIS	0	-0.059	-0.038	15.185	-0.141	-0.141	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.061	0.033	17.154	0.940	0.940	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.011	0.010	17.181	0.844	0.844	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.904	0.963	17.396	-13.186	-13.186	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.880	0.910	12.337	-19.370	-19.370	0.000	0.000	0.000	0.000
102	A	104	GLN	0	-0.009	-0.005	13.218	0.785	0.785	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.075	-0.044	14.330	0.453	0.453	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.892	-0.914	11.930	20.737	20.737	0.000	0.000	0.000	0.000
105	A	107	GLY	0	-0.014	-0.014	10.212	2.153	2.153	0.000	0.000	0.000	0.000
106	A	108	TRP	0	-0.107	-0.036	9.214	3.452	3.452	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.033	0.011	9.668	-2.057	-2.057	0.000	0.000	0.000	0.000
108	A	110	TYR	0	-0.042	-0.057	11.392	-0.593	-0.593	0.000	0.000	0.000	0.000
109	A	111	ILE	0	0.019	0.012	13.657	-0.168	-0.168	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.806	0.891	16.509	-13.186	-13.186	0.000	0.000	0.000	0.000
111	A	113	PRO	0	-0.025	0.001	18.688	-1.113	-1.113	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)