FMO DATABASE

FMODB ID: 5376Z

Calculation Name: 2CWR-A-Xray372

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: 2023-06-20

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-658620.274466
FMO2-HF: Nuclear repulsion	622864.244543
FMO2-HF: Total energy	-35756.029923
FMO2-MP2: Total energy	-35863.322086

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:262:PRO)

Summations of interaction energy for fragment #1(A:262:PRO)

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.
-3.78	-1.7	-0.006	-0.872	-1.202	0.001

Interaction energy analysis for fragmet #1(A:262:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	264	SER	0	-0.026	-0.006	3.642	-0.945	0.961	-0.005	-0.864	-1.037	0.001
4	A	265	GLY	0	0.018	-0.007	5.725	0.523	0.523	0.000	0.000	0.000	0.000
5	A	266	SER	0	-0.052	-0.021	9.016	0.017	0.017	0.000	0.000	0.000	0.000
6	A	267	LEU	0	0.026	0.021	11.746	0.036	0.036	0.000	0.000	0.000	0.000
7	A	268	GLU	-1	-0.907	-0.942	14.675	-0.416	-0.416	0.000	0.000	0.000	0.000
8	A	269	VAL	0	0.015	-0.010	18.244	0.015	0.015	0.000	0.000	0.000	0.000
9	A	270	LYS	1	0.901	0.961	21.386	0.250	0.250	0.000	0.000	0.000	0.000
10	A	271	VAL	0	0.036	0.015	24.982	0.007	0.007	0.000	0.000	0.000	0.000
11	A	272	ASN	0	-0.011	-0.002	27.392	0.006	0.006	0.000	0.000	0.000	0.000
12	A	273	ASP	-1	-0.812	-0.889	31.149	-0.102	-0.102	0.000	0.000	0.000	0.000
13	A	274	TRP	0	-0.015	-0.005	32.975	0.001	0.001	0.000	0.000	0.000	0.000
14	A	275	GLY	0	0.001	-0.008	36.012	0.007	0.007	0.000	0.000	0.000	0.000
15	A	276	SER	0	-0.043	-0.031	36.784	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	277	GLY	0	0.059	0.002	34.180	0.003	0.003	0.000	0.000	0.000	0.000
17	A	278	ALA	0	-0.008	0.017	30.351	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	279	GLU	-1	-0.931	-0.960	28.851	-0.138	-0.138	0.000	0.000	0.000	0.000
19	A	280	TYR	0	-0.014	-0.018	24.151	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	281	ASP	-1	-0.862	-0.928	24.864	-0.183	-0.183	0.000	0.000	0.000	0.000
21	A	282	VAL	0	-0.041	-0.038	18.482	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	283	THR	0	0.007	-0.004	18.290	0.027	0.027	0.000	0.000	0.000	0.000
23	A	284	LEU	0	-0.035	-0.018	14.110	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	285	ASN	0	-0.092	-0.048	13.793	0.071	0.071	0.000	0.000	0.000	0.000
25	A	286	LEU	0	-0.004	-0.012	10.532	-0.177	-0.177	0.000	0.000	0.000	0.000
26	A	287	ASP	-1	-0.812	-0.877	6.488	-2.734	-2.734	0.000	0.000	0.000	0.000
27	A	288	GLY	0	0.026	-0.006	10.109	0.081	0.081	0.000	0.000	0.000	0.000
28	A	289	GLN	0	-0.106	-0.052	11.813	0.045	0.045	0.000	0.000	0.000	0.000
29	A	290	TYR	0	-0.026	-0.050	7.299	0.164	0.164	0.000	0.000	0.000	0.000
30	A	291	ASP	-1	-0.988	-0.985	12.540	-0.073	-0.073	0.000	0.000	0.000	0.000
31	A	292	TRP	0	-0.018	-0.020	12.588	0.034	0.034	0.000	0.000	0.000	0.000
32	A	293	THR	0	0.012	-0.012	13.295	0.094	0.094	0.000	0.000	0.000	0.000
33	A	294	VAL	0	-0.004	0.013	13.995	-0.064	-0.064	0.000	0.000	0.000	0.000
34	A	295	LYS	1	0.860	0.941	15.604	0.089	0.089	0.000	0.000	0.000	0.000
35	A	296	VAL	0	0.025	0.005	18.066	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	297	LYS	1	0.849	0.924	21.059	0.105	0.105	0.000	0.000	0.000	0.000
37	A	298	LEU	0	-0.024	-0.016	23.092	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	299	ALA	0	0.037	0.034	26.631	0.007	0.007	0.000	0.000	0.000	0.000
39	A	300	PRO	0	-0.017	-0.027	29.169	0.007	0.007	0.000	0.000	0.000	0.000
40	A	301	GLY	0	-0.037	-0.025	32.240	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	302	ALA	0	-0.007	0.004	30.263	0.001	0.001	0.000	0.000	0.000	0.000
42	A	303	THR	0	-0.029	-0.014	30.929	0.004	0.004	0.000	0.000	0.000	0.000
43	A	304	VAL	0	0.004	0.005	27.015	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	305	GLY	0	-0.066	-0.023	30.335	0.008	0.008	0.000	0.000	0.000	0.000
45	A	306	SER	0	-0.040	-0.025	31.341	0.003	0.003	0.000	0.000	0.000	0.000
46	A	307	PHE	0	0.014	-0.001	26.605	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	308	TRP	0	0.009	0.021	27.026	0.017	0.017	0.000	0.000	0.000	0.000
48	A	309	SER	0	-0.007	-0.011	24.268	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	310	ALA	0	0.021	0.005	22.317	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	311	ASN	0	-0.017	0.002	22.838	0.017	0.017	0.000	0.000	0.000	0.000
51	A	312	LYS	1	0.910	0.957	23.190	0.057	0.057	0.000	0.000	0.000	0.000
52	A	313	GLN	0	-0.031	-0.005	22.793	0.019	0.019	0.000	0.000	0.000	0.000
53	A	314	GLU	-1	-0.835	-0.935	24.542	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	315	GLY	0	0.021	0.008	26.811	0.012	0.012	0.000	0.000	0.000	0.000
55	A	316	ASN	0	-0.028	-0.034	27.920	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	317	GLY	0	0.013	0.024	27.377	0.001	0.001	0.000	0.000	0.000	0.000
57	A	318	TYR	0	-0.002	0.005	21.018	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	319	VAL	0	0.021	0.011	23.091	0.012	0.012	0.000	0.000	0.000	0.000
59	A	320	ILE	0	-0.033	-0.008	18.599	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	321	PHE	0	0.010	-0.002	19.741	0.017	0.017	0.000	0.000	0.000	0.000
61	A	322	THR	0	0.003	0.002	17.597	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	323	PRO	0	0.023	0.032	16.928	0.011	0.011	0.000	0.000	0.000	0.000
63	A	324	VAL	0	0.000	0.018	19.989	0.029	0.029	0.000	0.000	0.000	0.000
64	A	325	SER	0	-0.033	-0.046	21.668	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	326	TRP	0	0.025	0.004	21.564	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	327	ASN	0	-0.044	-0.024	20.844	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	328	LYS	1	0.997	0.993	16.039	0.072	0.072	0.000	0.000	0.000	0.000
68	A	329	GLY	0	0.069	0.067	15.244	-0.060	-0.060	0.000	0.000	0.000	0.000
69	A	330	PRO	0	-0.033	-0.033	14.606	0.078	0.078	0.000	0.000	0.000	0.000
70	A	331	THR	0	0.035	0.017	15.139	-0.078	-0.078	0.000	0.000	0.000	0.000
71	A	332	ALA	0	-0.041	0.006	17.020	0.058	0.058	0.000	0.000	0.000	0.000
72	A	333	THR	0	0.030	0.014	18.748	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	334	PHE	0	-0.048	-0.031	18.283	0.029	0.029	0.000	0.000	0.000	0.000
74	A	335	GLY	0	0.077	0.042	23.170	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	336	PHE	0	-0.032	-0.016	22.307	0.017	0.017	0.000	0.000	0.000	0.000
76	A	337	ILE	0	0.035	0.035	27.324	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	338	VAL	0	-0.035	-0.015	27.406	0.007	0.007	0.000	0.000	0.000	0.000
78	A	339	ASN	0	-0.002	-0.005	30.616	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	340	GLY	0	0.026	0.000	33.447	0.002	0.002	0.000	0.000	0.000	0.000
80	A	341	PRO	0	-0.033	-0.005	34.114	0.000	0.000	0.000	0.000	0.000	0.000
81	A	342	GLN	0	0.016	0.012	35.011	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	343	GLY	0	-0.017	-0.006	34.021	0.003	0.003	0.000	0.000	0.000	0.000
83	A	344	ASP	-1	-0.885	-0.940	28.186	-0.132	-0.132	0.000	0.000	0.000	0.000
84	A	345	LYS	1	0.773	0.883	29.308	0.103	0.103	0.000	0.000	0.000	0.000
85	A	346	VAL	0	-0.057	-0.030	23.202	0.006	0.006	0.000	0.000	0.000	0.000
86	A	347	GLU	-1	-0.841	-0.910	24.252	-0.093	-0.093	0.000	0.000	0.000	0.000
87	A	348	GLU	-1	-0.915	-0.945	17.417	-0.193	-0.193	0.000	0.000	0.000	0.000
88	A	349	ILE	0	-0.006	0.002	17.718	0.018	0.018	0.000	0.000	0.000	0.000
89	A	350	THR	0	-0.016	-0.025	12.873	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	351	LEU	0	-0.006	0.008	10.451	0.057	0.057	0.000	0.000	0.000	0.000
91	A	352	GLU	-1	-0.875	-0.954	9.881	-0.164	-0.164	0.000	0.000	0.000	0.000
92	A	353	ILE	0	0.019	-0.001	7.217	0.049	0.049	0.000	0.000	0.000	0.000
93	A	354	ASN	0	-0.021	-0.010	5.883	-0.132	-0.132	0.000	0.000	0.000	0.000
94	A	355	GLY	0	-0.004	-0.001	8.631	0.199	0.199	0.000	0.000	0.000	0.000
95	A	356	GLN	0	-0.049	-0.023	4.573	0.090	0.264	-0.001	-0.008	-0.165	0.000
96	A	357	VAL	0	0.032	0.019	7.899	-0.211	-0.211	0.000	0.000	0.000	0.000
97	A	358	ILE	0	-0.043	-0.008	5.764	-0.026	-0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:262:PRO)