FMO DATABASE

FMODB ID: 949G2

Calculation Name: 4LSD-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4LSD

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8NAU1

Base Structure: X-ray

Registration Date: 2023-09-19

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	98
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-696710.924804
FMO2-HF: Nuclear repulsion	658136.425323
FMO2-HF: Total energy	-38574.499481
FMO2-MP2: Total energy	-38686.910667

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:29:MET)

Summations of interaction energy for fragment #1(A:29:MET)

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.
-8.439	-2.807	3.001	-3.715	-4.917	-0.002

Interaction energy analysis for fragmet #1(A:29:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : 0.005

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	31	PRO	0	0.022	0.013	3.850	-2.155	1.512	-0.026	-2.036	-1.604	0.006
4	A	32	SER	0	-0.054	-0.041	7.070	-0.012	-0.012	0.000	0.000	0.000	0.000
5	A	33	ALA	0	-0.058	-0.027	9.708	-0.023	-0.023	0.000	0.000	0.000	0.000
6	A	34	PRO	0	-0.029	-0.010	12.499	0.075	0.075	0.000	0.000	0.000	0.000
7	A	35	VAL	0	0.012	0.000	15.670	0.040	0.040	0.000	0.000	0.000	0.000
8	A	36	ASN	0	-0.057	-0.047	18.262	0.009	0.009	0.000	0.000	0.000	0.000
9	A	37	VAL	0	0.014	0.007	19.822	0.006	0.006	0.000	0.000	0.000	0.000
10	A	38	THR	0	-0.016	-0.003	22.473	0.032	0.032	0.000	0.000	0.000	0.000
11	A	39	VAL	0	0.015	0.008	26.236	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	40	ARG	1	0.907	0.950	27.176	0.200	0.200	0.000	0.000	0.000	0.000
13	A	41	HIS	0	-0.014	-0.021	31.629	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	42	LEU	0	-0.016	-0.003	33.112	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	43	LYS	1	0.907	0.942	35.024	0.145	0.145	0.000	0.000	0.000	0.000
16	A	44	ALA	0	0.054	0.026	37.104	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	45	ASN	0	0.039	0.014	37.581	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	46	SER	0	-0.058	-0.018	34.075	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	47	ALA	0	0.027	0.023	30.960	0.010	0.010	0.000	0.000	0.000	0.000
20	A	48	VAL	0	-0.011	0.006	27.940	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	49	VAL	0	0.008	0.015	23.492	0.012	0.012	0.000	0.000	0.000	0.000
22	A	50	SER	0	-0.026	-0.027	23.658	0.000	0.000	0.000	0.000	0.000	0.000
23	A	51	TRP	0	-0.018	0.012	17.156	0.014	0.014	0.000	0.000	0.000	0.000
24	A	52	ASP	-1	-0.803	-0.873	18.844	-0.220	-0.220	0.000	0.000	0.000	0.000
25	A	53	VAL	0	-0.023	-0.024	13.286	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	54	LEU	0	0.018	0.012	12.060	0.075	0.075	0.000	0.000	0.000	0.000
27	A	55	GLU	-1	-0.781	-0.894	8.156	-0.966	-0.966	0.000	0.000	0.000	0.000
28	A	56	ASP	-1	-0.830	-0.913	11.386	-0.432	-0.432	0.000	0.000	0.000	0.000
29	A	57	GLU	-1	-0.999	-0.990	10.305	0.216	0.216	0.000	0.000	0.000	0.000
30	A	58	VAL	0	-0.025	-0.012	5.900	-0.052	-0.052	0.000	0.000	0.000	0.000
31	A	59	VAL	0	-0.052	-0.022	9.149	-0.291	-0.291	0.000	0.000	0.000	0.000
32	A	60	ILE	0	0.003	0.008	10.872	0.177	0.177	0.000	0.000	0.000	0.000
33	A	61	GLY	0	0.011	-0.010	13.155	0.110	0.110	0.000	0.000	0.000	0.000
34	A	62	PHE	0	-0.030	-0.015	14.308	-0.086	-0.086	0.000	0.000	0.000	0.000
35	A	63	ALA	0	0.021	0.008	15.650	0.043	0.043	0.000	0.000	0.000	0.000
36	A	64	ILE	0	-0.011	-0.005	17.410	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	65	SER	0	-0.007	-0.002	19.570	0.008	0.008	0.000	0.000	0.000	0.000
38	A	66	GLN	0	0.062	0.033	22.048	0.007	0.007	0.000	0.000	0.000	0.000
39	A	67	GLN	0	0.019	0.007	24.465	0.020	0.020	0.000	0.000	0.000	0.000
40	A	68	LYS	1	0.863	0.914	28.182	0.149	0.149	0.000	0.000	0.000	0.000
41	A	69	LYS	1	0.847	0.901	30.669	0.128	0.128	0.000	0.000	0.000	0.000
42	A	70	ASP	-1	-0.925	-0.955	31.887	-0.133	-0.133	0.000	0.000	0.000	0.000
43	A	71	VAL	0	-0.054	-0.019	28.171	0.001	0.001	0.000	0.000	0.000	0.000
44	A	72	ARG	1	0.947	0.949	31.053	0.158	0.158	0.000	0.000	0.000	0.000
45	A	73	MET	0	-0.035	0.006	29.354	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	74	LEU	0	-0.008	0.000	25.060	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	75	ARG	1	0.842	0.890	26.516	0.233	0.233	0.000	0.000	0.000	0.000
48	A	76	PHE	0	-0.003	-0.009	20.826	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	77	ILE	0	-0.013	0.003	22.113	0.022	0.022	0.000	0.000	0.000	0.000
50	A	78	GLN	0	-0.006	-0.003	15.738	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	79	GLU	-1	-0.879	-0.936	18.659	-0.314	-0.314	0.000	0.000	0.000	0.000
52	A	80	VAL	0	-0.001	-0.018	14.470	-0.075	-0.075	0.000	0.000	0.000	0.000
53	A	81	ASN	0	-0.067	-0.024	15.795	0.061	0.061	0.000	0.000	0.000	0.000
54	A	82	THR	0	0.018	0.013	17.052	0.081	0.081	0.000	0.000	0.000	0.000
55	A	83	THR	0	0.027	0.008	17.132	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	84	THR	0	-0.050	-0.014	18.893	0.026	0.026	0.000	0.000	0.000	0.000
57	A	85	ARG	1	0.867	0.919	15.387	0.372	0.372	0.000	0.000	0.000	0.000
58	A	86	SER	0	-0.020	-0.021	21.013	0.027	0.027	0.000	0.000	0.000	0.000
59	A	87	CYS	0	-0.033	0.004	22.946	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	88	ALA	0	-0.008	0.001	24.985	0.013	0.013	0.000	0.000	0.000	0.000
61	A	89	LEU	0	-0.012	-0.002	25.919	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	90	TRP	0	0.029	-0.004	28.004	0.015	0.015	0.000	0.000	0.000	0.000
63	A	91	ASP	-1	-0.910	-0.955	32.939	-0.167	-0.167	0.000	0.000	0.000	0.000
64	A	92	LEU	0	-0.062	-0.019	31.097	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	93	GLU	-1	-0.814	-0.877	35.025	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	94	GLU	-1	-0.696	-0.793	37.391	-0.103	-0.103	0.000	0.000	0.000	0.000
67	A	95	ASP	-1	-0.825	-0.913	40.102	-0.101	-0.101	0.000	0.000	0.000	0.000
68	A	96	THR	0	-0.053	-0.043	34.941	0.001	0.001	0.000	0.000	0.000	0.000
69	A	97	GLU	-1	-0.855	-0.906	33.240	-0.138	-0.138	0.000	0.000	0.000	0.000
70	A	98	TYR	0	-0.031	-0.029	29.492	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	99	ILE	0	-0.011	-0.005	24.763	0.006	0.006	0.000	0.000	0.000	0.000
72	A	100	VAL	0	-0.009	-0.011	23.026	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	101	HIS	0	0.010	0.019	18.832	0.009	0.009	0.000	0.000	0.000	0.000
74	A	102	VAL	0	0.008	-0.003	17.415	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	103	GLN	0	-0.017	-0.014	11.681	0.069	0.069	0.000	0.000	0.000	0.000
76	A	104	ALA	0	0.036	0.007	11.640	0.093	0.093	0.000	0.000	0.000	0.000
77	A	105	ILE	0	-0.046	-0.020	10.652	-0.318	-0.318	0.000	0.000	0.000	0.000
78	A	106	SER	0	0.067	0.026	5.239	0.133	0.133	0.000	0.000	0.000	0.000
79	A	107	ILE	0	0.003	-0.006	7.207	0.017	0.017	0.000	0.000	0.000	0.000
80	A	108	GLN	0	-0.041	-0.027	2.732	-4.891	-3.038	3.028	-1.660	-3.221	-0.008
81	A	109	GLY	0	0.030	0.011	4.848	-1.035	-0.923	-0.001	-0.019	-0.092	0.000
82	A	110	GLN	0	-0.030	-0.001	5.954	1.110	1.110	0.000	0.000	0.000	0.000
83	A	111	SER	0	0.054	0.048	7.235	-0.424	-0.424	0.000	0.000	0.000	0.000
84	A	112	PRO	0	-0.023	-0.008	8.505	0.151	0.151	0.000	0.000	0.000	0.000
85	A	113	ALA	0	0.002	-0.006	11.324	0.001	0.001	0.000	0.000	0.000	0.000
86	A	114	SER	0	0.033	0.021	15.010	0.018	0.018	0.000	0.000	0.000	0.000
87	A	115	GLU	-1	-0.916	-0.964	16.814	-0.271	-0.271	0.000	0.000	0.000	0.000
88	A	116	PRO	0	-0.065	-0.022	19.891	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	117	VAL	0	0.027	0.013	22.594	0.026	0.026	0.000	0.000	0.000	0.000
90	A	118	LEU	0	-0.024	-0.020	25.193	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	119	PHE	0	-0.021	-0.016	28.109	0.009	0.009	0.000	0.000	0.000	0.000
92	A	120	LYS	1	0.881	0.931	31.746	0.107	0.107	0.000	0.000	0.000	0.000
93	A	121	THR	0	-0.047	-0.044	34.842	0.003	0.003	0.000	0.000	0.000	0.000
94	A	122	PRO	0	-0.030	-0.016	36.956	0.006	0.006	0.000	0.000	0.000	0.000
95	A	123	ARG	1	0.814	0.890	40.470	0.091	0.091	0.000	0.000	0.000	0.000
96	A	124	GLU	-1	-0.865	-0.930	43.616	-0.105	-0.105	0.000	0.000	0.000	0.000
97	A	125	ALA	0	-0.079	-0.038	45.040	0.004	0.004	0.000	0.000	0.000	0.000
98	A	126	GLU	-1	-0.982	-0.978	47.846	-0.070	-0.070	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:MET)