FMO DATABASE

FMODB ID: 22ZYR

Calculation Name: 2WL8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WL8

Chain ID: A

ChEMBL ID:

UniProt ID: P40855

Base Structure: X-ray

Registration Date: 2023-06-21

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	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-896430.235887
FMO2-HF: Nuclear repulsion	850112.758776
FMO2-HF: Total energy	-46317.477111
FMO2-MP2: Total energy	-46448.018253

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:171:ILE)

Summations of interaction energy for fragment #1(A:171:ILE)

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.
-4.795	-1.28	0.825	-1.405	-2.936	-0.001

Interaction energy analysis for fragmet #1(A:171:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.001

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	173	PRO	0	0.016	0.001	3.314	-2.753	-0.619	0.055	-0.803	-1.387	0.001
4	A	174	ILE	0	0.033	0.027	2.460	-1.248	-0.527	0.766	-0.404	-1.083	-0.002
5	A	175	MET	0	0.030	0.023	3.846	-0.500	0.160	0.004	-0.198	-0.466	0.000
6	A	176	GLN	0	0.042	0.017	5.452	0.225	0.225	0.000	0.000	0.000	0.000
7	A	177	SER	0	-0.029	-0.022	7.930	0.054	0.054	0.000	0.000	0.000	0.000
8	A	178	ILE	0	0.004	0.001	6.204	0.041	0.041	0.000	0.000	0.000	0.000
9	A	179	MET	0	0.024	0.012	9.359	0.042	0.042	0.000	0.000	0.000	0.000
10	A	180	GLN	0	-0.023	-0.010	11.608	0.086	0.086	0.000	0.000	0.000	0.000
11	A	181	ASN	0	-0.046	-0.030	12.597	0.059	0.059	0.000	0.000	0.000	0.000
12	A	182	LEU	0	-0.023	0.002	13.031	0.024	0.024	0.000	0.000	0.000	0.000
13	A	183	LEU	0	0.007	0.002	14.933	0.016	0.016	0.000	0.000	0.000	0.000
14	A	184	SER	0	-0.012	-0.010	17.327	0.043	0.043	0.000	0.000	0.000	0.000
15	A	185	LYS	1	0.860	0.918	19.275	0.022	0.022	0.000	0.000	0.000	0.000
16	A	186	ASP	-1	-0.928	-0.976	22.291	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	187	VAL	0	-0.090	-0.024	17.943	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	188	LEU	0	-0.020	-0.010	19.174	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	189	TYR	0	-0.073	-0.062	21.841	0.004	0.004	0.000	0.000	0.000	0.000
20	A	190	PRO	0	0.001	-0.003	24.886	0.004	0.004	0.000	0.000	0.000	0.000
21	A	191	SER	0	0.051	0.024	24.324	0.004	0.004	0.000	0.000	0.000	0.000
22	A	192	LEU	0	0.000	0.007	23.586	0.003	0.003	0.000	0.000	0.000	0.000
23	A	193	LYS	1	0.827	0.918	25.792	0.066	0.066	0.000	0.000	0.000	0.000
24	A	194	GLU	-1	-0.889	-0.931	29.372	-0.095	-0.095	0.000	0.000	0.000	0.000
25	A	195	ILE	0	-0.011	-0.013	25.740	0.003	0.003	0.000	0.000	0.000	0.000
26	A	196	THR	0	-0.028	-0.047	28.389	0.003	0.003	0.000	0.000	0.000	0.000
27	A	197	GLU	-1	-0.878	-0.958	30.547	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	198	LYS	1	0.775	0.883	30.985	0.111	0.111	0.000	0.000	0.000	0.000
29	A	199	TYR	0	-0.041	-0.038	28.138	0.001	0.001	0.000	0.000	0.000	0.000
30	A	200	PRO	0	-0.026	-0.007	33.868	0.002	0.002	0.000	0.000	0.000	0.000
31	A	201	GLU	-1	-0.883	-0.940	37.300	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	202	TRP	0	-0.036	0.004	34.609	0.001	0.001	0.000	0.000	0.000	0.000
33	A	203	LEU	0	0.016	-0.005	34.138	0.001	0.001	0.000	0.000	0.000	0.000
34	A	204	GLN	0	-0.032	-0.020	37.671	0.001	0.001	0.000	0.000	0.000	0.000
35	A	205	SER	0	-0.068	-0.054	40.436	0.001	0.001	0.000	0.000	0.000	0.000
36	A	206	HIS	1	0.823	0.898	38.268	0.081	0.081	0.000	0.000	0.000	0.000
37	A	207	ARG	1	0.962	1.016	40.068	0.056	0.056	0.000	0.000	0.000	0.000
38	A	208	GLU	-1	-0.936	-0.982	41.040	-0.055	-0.055	0.000	0.000	0.000	0.000
39	A	209	SER	0	-0.125	-0.065	40.807	0.000	0.000	0.000	0.000	0.000	0.000
40	A	210	LEU	0	-0.005	0.001	35.828	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	211	PRO	0	0.006	-0.002	36.514	0.004	0.004	0.000	0.000	0.000	0.000
42	A	212	PRO	0	0.016	0.012	36.966	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	213	GLU	-1	-0.793	-0.883	32.018	-0.105	-0.105	0.000	0.000	0.000	0.000
44	A	214	GLN	0	-0.004	-0.002	29.382	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	215	PHE	0	-0.030	-0.022	32.764	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	216	GLU	-1	-0.918	-0.976	34.154	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	217	LYS	1	0.899	0.953	28.611	0.115	0.115	0.000	0.000	0.000	0.000
48	A	218	TYR	0	-0.038	-0.022	29.386	0.000	0.000	0.000	0.000	0.000	0.000
49	A	219	GLN	0	-0.004	-0.010	31.372	0.003	0.003	0.000	0.000	0.000	0.000
50	A	220	GLU	-1	-0.927	-0.954	28.984	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	221	GLN	0	0.033	0.008	25.882	0.006	0.006	0.000	0.000	0.000	0.000
52	A	222	HIS	0	0.006	0.013	27.673	0.000	0.000	0.000	0.000	0.000	0.000
53	A	223	SER	0	-0.007	-0.012	30.147	0.006	0.006	0.000	0.000	0.000	0.000
54	A	224	VAL	0	-0.010	-0.003	23.828	0.007	0.007	0.000	0.000	0.000	0.000
55	A	225	MET	0	-0.016	-0.006	25.136	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	226	CYS	0	-0.025	-0.009	26.777	0.006	0.006	0.000	0.000	0.000	0.000
57	A	227	LYS	1	0.810	0.885	27.037	0.057	0.057	0.000	0.000	0.000	0.000
58	A	228	ILE	0	-0.001	0.001	22.236	0.007	0.007	0.000	0.000	0.000	0.000
59	A	229	CYS	0	-0.036	-0.010	25.277	0.005	0.005	0.000	0.000	0.000	0.000
60	A	230	GLU	-1	-0.817	-0.893	28.224	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	231	GLN	0	-0.022	-0.007	24.177	0.018	0.018	0.000	0.000	0.000	0.000
62	A	232	PHE	0	0.053	0.028	21.274	0.010	0.010	0.000	0.000	0.000	0.000
63	A	233	GLU	-1	-0.819	-0.880	26.768	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	234	ALA	0	-0.035	-0.008	29.699	0.006	0.006	0.000	0.000	0.000	0.000
65	A	235	GLU	-1	-0.873	-0.929	24.840	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	236	THR	0	-0.031	-0.043	29.180	0.001	0.001	0.000	0.000	0.000	0.000
67	A	237	PRO	0	-0.022	-0.020	29.148	0.003	0.003	0.000	0.000	0.000	0.000
68	A	238	THR	0	-0.046	-0.036	30.327	0.007	0.007	0.000	0.000	0.000	0.000
69	A	239	ASP	-1	-0.758	-0.823	26.395	0.025	0.025	0.000	0.000	0.000	0.000
70	A	240	SER	0	-0.001	0.016	26.777	0.004	0.004	0.000	0.000	0.000	0.000
71	A	241	GLU	-1	-0.780	-0.896	20.153	0.188	0.188	0.000	0.000	0.000	0.000
72	A	242	THR	0	-0.041	-0.027	21.793	0.004	0.004	0.000	0.000	0.000	0.000
73	A	243	THR	0	-0.008	-0.008	23.068	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	244	GLN	0	-0.009	-0.019	21.612	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	245	LYS	1	0.832	0.923	17.405	-0.242	-0.242	0.000	0.000	0.000	0.000
76	A	246	ALA	0	0.061	0.032	19.107	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	247	ARG	1	0.779	0.883	21.435	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	248	PHE	0	0.009	0.000	12.968	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	249	GLU	-1	-0.949	-0.984	16.071	0.074	0.074	0.000	0.000	0.000	0.000
80	A	250	MET	0	-0.017	0.000	17.875	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	251	VAL	0	0.010	0.002	19.035	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	252	LEU	0	-0.031	-0.023	12.534	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	253	ASP	-1	-0.965	-0.974	16.788	-0.128	-0.128	0.000	0.000	0.000	0.000
84	A	254	LEU	0	0.005	-0.002	18.590	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	255	MET	0	-0.005	-0.012	17.385	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	256	GLN	0	-0.107	-0.047	14.717	-0.067	-0.067	0.000	0.000	0.000	0.000
87	A	257	GLN	0	0.020	0.005	17.719	0.005	0.005	0.000	0.000	0.000	0.000
88	A	258	LEU	0	-0.017	-0.021	20.891	0.006	0.006	0.000	0.000	0.000	0.000
89	A	259	GLN	0	-0.048	-0.014	14.281	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	260	ASP	-1	-0.882	-0.938	18.836	-0.220	-0.220	0.000	0.000	0.000	0.000
91	A	261	LEU	0	-0.058	-0.021	21.166	0.013	0.013	0.000	0.000	0.000	0.000
92	A	262	GLY	0	-0.046	-0.015	22.770	0.011	0.011	0.000	0.000	0.000	0.000
93	A	263	HIS	0	-0.019	0.000	23.780	0.010	0.010	0.000	0.000	0.000	0.000
94	A	264	PRO	0	0.049	0.043	24.114	0.012	0.012	0.000	0.000	0.000	0.000
95	A	265	PRO	0	0.017	0.007	27.136	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	266	LYS	1	0.981	0.973	29.434	0.137	0.137	0.000	0.000	0.000	0.000
97	A	267	GLU	-1	-0.871	-0.918	31.002	-0.092	-0.092	0.000	0.000	0.000	0.000
98	A	268	LEU	0	-0.010	0.004	29.975	0.004	0.004	0.000	0.000	0.000	0.000
99	A	269	ALA	0	-0.019	0.005	26.469	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	270	GLY	0	-0.028	-0.021	24.218	0.005	0.005	0.000	0.000	0.000	0.000
101	A	271	GLU	-1	-0.834	-0.912	24.482	-0.127	-0.127	0.000	0.000	0.000	0.000
102	A	272	MET	0	-0.008	0.012	20.673	0.011	0.011	0.000	0.000	0.000	0.000
103	A	273	PRO	0	0.038	0.014	18.521	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	274	PRO	0	-0.003	-0.019	16.302	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	275	GLY	0	-0.030	-0.015	14.111	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	276	LEU	0	0.015	0.004	14.956	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	277	ASN	0	-0.019	0.003	17.651	0.045	0.045	0.000	0.000	0.000	0.000
108	A	278	PHE	0	0.040	0.022	15.767	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	279	ASP	-1	-0.939	-0.966	19.943	-0.180	-0.180	0.000	0.000	0.000	0.000
110	A	280	LEU	0	-0.057	-0.019	17.699	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:171:ILE)