FMO DATABASE

FMODB ID: 66LVZ

Calculation Name: 2CWR-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CWR

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U1H5

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	98
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-661772.633618
FMO2-HF: Nuclear repulsion	625865.62853
FMO2-HF: Total energy	-35907.005088
FMO2-MP2: Total energy	-36014.723971

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:261:ACE )

Summations of interaction energy for fragment #1(A:261:ACE )

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.
-1.673	-1.079	0.003	-0.303	-0.292	0

Interaction energy analysis for fragmet #1(A:261:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.026

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].
3	A	263	VAL	0	0.016	0.018	3.867	-0.050	0.544	0.003	-0.303	-0.292
4	A	264	SER	0	-0.025	-0.005	6.487	0.470	0.470	0.000	0.000	0.000
5	A	265	GLY	0	0.011	-0.010	8.637	0.061	0.061	0.000	0.000	0.000
6	A	266	SER	0	-0.024	-0.005	12.374	0.022	0.022	0.000	0.000	0.000
7	A	267	LEU	0	0.026	0.022	15.830	-0.003	-0.003	0.000	0.000	0.000
8	A	268	GLU	-1	-0.914	-0.947	19.106	-0.135	-0.135	0.000	0.000	0.000
9	A	269	VAL	0	0.016	-0.009	22.540	-0.003	-0.003	0.000	0.000	0.000
10	A	270	LYS	1	0.896	0.958	25.888	0.110	0.110	0.000	0.000	0.000
11	A	271	VAL	0	0.038	0.017	29.420	-0.002	-0.002	0.000	0.000	0.000
12	A	272	ASN	0	-0.016	-0.005	32.119	0.008	0.008	0.000	0.000	0.000
13	A	273	ASP	-1	-0.812	-0.889	35.827	-0.070	-0.070	0.000	0.000	0.000
14	A	274	TRP	0	-0.018	-0.006	37.886	0.003	0.003	0.000	0.000	0.000
15	A	275	GLY	0	0.000	-0.009	41.146	0.004	0.004	0.000	0.000	0.000
16	A	276	SER	0	-0.046	-0.033	42.073	-0.002	-0.002	0.000	0.000	0.000
17	A	277	GLY	0	0.059	0.003	39.229	-0.002	-0.002	0.000	0.000	0.000
18	A	278	ALA	0	-0.006	0.018	35.402	0.002	0.002	0.000	0.000	0.000
19	A	279	GLU	-1	-0.933	-0.962	33.179	-0.088	-0.088	0.000	0.000	0.000
20	A	280	TYR	0	-0.009	-0.016	28.902	0.001	0.001	0.000	0.000	0.000
21	A	281	ASP	-1	-0.864	-0.930	29.002	-0.106	-0.106	0.000	0.000	0.000
22	A	282	VAL	0	-0.039	-0.037	22.593	-0.002	-0.002	0.000	0.000	0.000
23	A	283	THR	0	0.001	-0.007	21.387	0.008	0.008	0.000	0.000	0.000
24	A	284	LEU	0	-0.040	-0.019	17.602	-0.010	-0.010	0.000	0.000	0.000
25	A	285	ASN	0	-0.085	-0.047	16.793	0.022	0.022	0.000	0.000	0.000
26	A	286	LEU	0	0.004	-0.006	13.203	-0.048	-0.048	0.000	0.000	0.000
27	A	287	ASP	-1	-0.816	-0.878	7.724	-1.025	-1.025	0.000	0.000	0.000
28	A	288	GLY	0	0.019	-0.010	10.904	0.021	0.021	0.000	0.000	0.000
29	A	289	GLN	0	-0.114	-0.055	12.700	0.025	0.025	0.000	0.000	0.000
30	A	290	TYR	0	-0.018	-0.046	8.708	-0.092	-0.092	0.000	0.000	0.000
31	A	291	ASP	-1	-0.998	-0.990	14.564	-0.206	-0.206	0.000	0.000	0.000
32	A	292	TRP	0	-0.011	-0.016	15.983	-0.019	-0.019	0.000	0.000	0.000
33	A	293	THR	0	0.009	-0.015	16.917	0.053	0.053	0.000	0.000	0.000
34	A	294	VAL	0	0.002	0.017	18.236	-0.027	-0.027	0.000	0.000	0.000
35	A	295	LYS	1	0.852	0.937	19.916	0.285	0.285	0.000	0.000	0.000
36	A	296	VAL	0	0.026	0.005	22.869	0.000	0.000	0.000	0.000	0.000
37	A	297	LYS	1	0.849	0.923	26.114	0.115	0.115	0.000	0.000	0.000
38	A	298	LEU	0	-0.025	-0.016	28.366	0.003	0.003	0.000	0.000	0.000
39	A	299	ALA	0	0.034	0.033	31.891	0.002	0.002	0.000	0.000	0.000
40	A	300	PRO	0	-0.017	-0.027	34.617	0.002	0.002	0.000	0.000	0.000
41	A	301	GLY	0	-0.040	-0.027	37.637	0.003	0.003	0.000	0.000	0.000
42	A	302	ALA	0	-0.007	0.004	35.490	0.003	0.003	0.000	0.000	0.000
43	A	303	THR	0	-0.031	-0.015	35.761	-0.002	-0.002	0.000	0.000	0.000
44	A	304	VAL	0	0.007	0.007	31.550	0.001	0.001	0.000	0.000	0.000
45	A	305	GLY	0	-0.068	-0.024	34.924	0.003	0.003	0.000	0.000	0.000
46	A	306	SER	0	-0.043	-0.027	35.653	0.002	0.002	0.000	0.000	0.000
47	A	307	PHE	0	0.014	0.000	30.195	-0.003	-0.003	0.000	0.000	0.000
48	A	308	TRP	0	0.007	0.020	30.410	0.005	0.005	0.000	0.000	0.000
49	A	309	SER	0	-0.007	-0.012	27.077	-0.007	-0.007	0.000	0.000	0.000
50	A	310	ALA	0	0.020	0.006	25.632	-0.015	-0.015	0.000	0.000	0.000
51	A	311	ASN	0	-0.021	0.000	25.845	0.027	0.027	0.000	0.000	0.000
52	A	312	LYS	1	0.918	0.961	26.784	0.092	0.092	0.000	0.000	0.000
53	A	313	GLN	0	-0.034	-0.007	26.537	0.009	0.009	0.000	0.000	0.000
54	A	314	GLU	-1	-0.837	-0.935	28.614	-0.108	-0.108	0.000	0.000	0.000
55	A	315	GLY	0	0.023	0.007	31.158	0.004	0.004	0.000	0.000	0.000
56	A	316	ASN	0	-0.033	-0.037	32.224	0.002	0.002	0.000	0.000	0.000
57	A	317	GLY	0	0.012	0.023	32.187	-0.003	-0.003	0.000	0.000	0.000
58	A	318	TYR	0	-0.001	0.007	26.210	-0.002	-0.002	0.000	0.000	0.000
59	A	319	VAL	0	0.015	0.007	27.889	0.007	0.007	0.000	0.000	0.000
60	A	320	ILE	0	-0.024	-0.003	22.636	-0.014	-0.014	0.000	0.000	0.000
61	A	321	PHE	0	0.001	-0.006	23.923	0.014	0.014	0.000	0.000	0.000
62	A	322	THR	0	0.015	0.007	21.200	-0.018	-0.018	0.000	0.000	0.000
63	A	323	PRO	0	0.022	0.033	19.680	0.027	0.027	0.000	0.000	0.000
64	A	324	VAL	0	-0.010	0.014	22.937	0.007	0.007	0.000	0.000	0.000
65	A	325	SER	0	-0.033	-0.047	23.888	-0.010	-0.010	0.000	0.000	0.000
66	A	326	TRP	0	0.022	0.003	23.168	-0.012	-0.012	0.000	0.000	0.000
67	A	327	ASN	0	-0.044	-0.025	22.998	-0.005	-0.005	0.000	0.000	0.000
68	A	328	LYS	1	0.999	0.994	17.800	0.217	0.217	0.000	0.000	0.000
69	A	329	GLY	0	0.071	0.069	17.122	-0.047	-0.047	0.000	0.000	0.000
70	A	330	PRO	0	-0.035	-0.035	15.639	0.029	0.029	0.000	0.000	0.000
71	A	331	THR	0	0.031	0.016	16.908	-0.020	-0.020	0.000	0.000	0.000
72	A	332	ALA	0	-0.037	0.008	19.538	0.021	0.021	0.000	0.000	0.000
73	A	333	THR	0	0.024	0.012	21.303	0.001	0.001	0.000	0.000	0.000
74	A	334	PHE	0	-0.047	-0.031	22.269	0.005	0.005	0.000	0.000	0.000
75	A	335	GLY	0	0.077	0.044	26.698	-0.001	-0.001	0.000	0.000	0.000
76	A	336	PHE	0	-0.029	-0.017	26.910	0.001	0.001	0.000	0.000	0.000
77	A	337	ILE	0	0.033	0.033	31.624	0.002	0.002	0.000	0.000	0.000
78	A	338	VAL	0	-0.032	-0.013	32.406	-0.001	-0.001	0.000	0.000	0.000
79	A	339	ASN	0	-0.005	-0.007	35.490	0.006	0.006	0.000	0.000	0.000
80	A	340	GLY	0	0.029	0.001	38.499	-0.003	-0.003	0.000	0.000	0.000
81	A	341	PRO	0	-0.037	-0.007	39.490	0.003	0.003	0.000	0.000	0.000
82	A	342	GLN	0	0.010	0.010	40.437	-0.001	-0.001	0.000	0.000	0.000
83	A	343	GLY	0	-0.012	-0.005	39.555	0.001	0.001	0.000	0.000	0.000
84	A	344	ASP	-1	-0.886	-0.940	33.727	-0.081	-0.081	0.000	0.000	0.000
85	A	345	LYS	1	0.767	0.881	34.557	0.070	0.070	0.000	0.000	0.000
86	A	346	VAL	0	-0.053	-0.028	28.483	-0.003	-0.003	0.000	0.000	0.000
87	A	347	GLU	-1	-0.845	-0.913	29.819	-0.093	-0.093	0.000	0.000	0.000
88	A	348	GLU	-1	-0.914	-0.945	22.947	-0.184	-0.184	0.000	0.000	0.000
89	A	349	ILE	0	-0.013	-0.003	22.804	0.001	0.001	0.000	0.000	0.000
90	A	350	THR	0	-0.006	-0.020	18.215	-0.005	-0.005	0.000	0.000	0.000
91	A	351	LEU	0	-0.005	0.007	14.955	0.014	0.014	0.000	0.000	0.000
92	A	352	GLU	-1	-0.861	-0.942	14.594	-0.360	-0.360	0.000	0.000	0.000
93	A	353	ILE	0	0.018	-0.003	10.595	0.057	0.057	0.000	0.000	0.000
94	A	354	ASN	0	-0.029	-0.014	8.597	0.106	0.106	0.000	0.000	0.000
95	A	355	GLY	0	-0.017	-0.008	12.275	-0.001	-0.001	0.000	0.000	0.000
96	A	356	GLN	0	-0.063	-0.032	8.102	-0.160	-0.160	0.000	0.000	0.000
97	A	357	VAL	0	0.007	0.001	12.515	-0.035	-0.035	0.000	0.000	0.000
98	A	358	ILE	-1	-0.960	-0.964	10.463	-0.546	-0.546	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:261:ACE )