FMO DATABASE

FMODB ID: YY3G2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-658886.456451
FMO2-HF: Nuclear repulsion	623130.010308
FMO2-HF: Total energy	-35756.446143
FMO2-MP2: Total energy	-35863.680143

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.
-3.637	-1.598	-0.006	-0.825	-1.207	0

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 : -0.014 / q_NPA : -0.030

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].
3	A	264	SER	0	-0.025	-0.009	3.652	-0.999	0.807	-0.005	-0.808	-0.992
4	A	265	GLY	0	0.012	-0.010	5.712	0.544	0.544	0.000	0.000	0.000
5	A	266	SER	0	-0.057	-0.028	9.014	0.007	0.007	0.000	0.000	0.000
6	A	267	LEU	0	0.020	0.015	11.747	0.042	0.042	0.000	0.000	0.000
7	A	268	GLU	-1	-0.904	-0.945	14.687	-0.354	-0.354	0.000	0.000	0.000
8	A	269	VAL	0	0.012	-0.009	18.251	0.015	0.015	0.000	0.000	0.000
9	A	270	LYS	1	0.851	0.938	21.399	0.276	0.276	0.000	0.000	0.000
10	A	271	VAL	0	0.024	0.009	24.985	0.007	0.007	0.000	0.000	0.000
11	A	272	ASN	0	-0.025	-0.002	27.407	0.007	0.007	0.000	0.000	0.000
12	A	273	ASP	-1	-0.797	-0.881	31.164	-0.103	-0.103	0.000	0.000	0.000
13	A	274	TRP	0	-0.003	-0.006	32.993	0.001	0.001	0.000	0.000	0.000
14	A	275	GLY	0	-0.009	-0.007	36.003	0.007	0.007	0.000	0.000	0.000
15	A	276	SER	0	-0.039	-0.030	36.809	-0.001	-0.001	0.000	0.000	0.000
16	A	277	GLY	0	0.052	0.002	34.208	0.003	0.003	0.000	0.000	0.000
17	A	278	ALA	0	-0.005	0.021	30.370	-0.002	-0.002	0.000	0.000	0.000
18	A	279	GLU	-1	-0.910	-0.954	29.290	-0.126	-0.126	0.000	0.000	0.000
19	A	280	TYR	0	0.003	-0.012	24.172	-0.005	-0.005	0.000	0.000	0.000
20	A	281	ASP	-1	-0.862	-0.928	24.883	-0.174	-0.174	0.000	0.000	0.000
21	A	282	VAL	0	-0.053	-0.043	18.431	-0.021	-0.021	0.000	0.000	0.000
22	A	283	THR	0	-0.005	-0.013	18.441	0.024	0.024	0.000	0.000	0.000
23	A	284	LEU	0	-0.025	-0.012	14.143	-0.037	-0.037	0.000	0.000	0.000
24	A	285	ASN	0	-0.052	-0.020	13.990	0.070	0.070	0.000	0.000	0.000
25	A	286	LEU	0	0.003	-0.007	10.443	-0.172	-0.172	0.000	0.000	0.000
26	A	287	ASP	-1	-0.792	-0.869	6.498	-2.653	-2.653	0.000	0.000	0.000
27	A	288	GLY	0	0.026	-0.002	10.179	0.094	0.094	0.000	0.000	0.000
28	A	289	GLN	0	-0.113	-0.060	11.904	0.032	0.032	0.000	0.000	0.000
29	A	290	TYR	0	-0.016	-0.043	7.519	0.220	0.220	0.000	0.000	0.000
30	A	291	ASP	-1	-0.884	-0.934	12.550	-0.052	-0.052	0.000	0.000	0.000
31	A	292	TRP	0	-0.027	-0.027	12.608	0.029	0.029	0.000	0.000	0.000
32	A	293	THR	0	0.014	-0.007	13.329	0.086	0.086	0.000	0.000	0.000
33	A	294	VAL	0	-0.005	0.010	14.039	-0.064	-0.064	0.000	0.000	0.000
34	A	295	LYS	1	0.804	0.895	15.135	0.115	0.115	0.000	0.000	0.000
35	A	296	VAL	0	0.014	-0.004	18.110	-0.027	-0.027	0.000	0.000	0.000
36	A	297	LYS	1	0.837	0.921	21.098	0.115	0.115	0.000	0.000	0.000
37	A	298	LEU	0	-0.020	-0.013	23.130	-0.011	-0.011	0.000	0.000	0.000
38	A	299	ALA	0	0.028	0.033	26.668	0.006	0.006	0.000	0.000	0.000
39	A	300	PRO	0	-0.003	-0.025	29.202	0.007	0.007	0.000	0.000	0.000
40	A	301	GLY	0	-0.042	-0.026	32.276	-0.001	-0.001	0.000	0.000	0.000
41	A	302	ALA	0	-0.012	0.002	30.324	0.001	0.001	0.000	0.000	0.000
42	A	303	THR	0	-0.030	-0.020	30.956	0.004	0.004	0.000	0.000	0.000
43	A	304	VAL	0	-0.006	0.002	27.002	-0.005	-0.005	0.000	0.000	0.000
44	A	305	GLY	0	-0.049	-0.014	30.374	0.008	0.008	0.000	0.000	0.000
45	A	306	SER	0	-0.043	-0.026	31.398	0.004	0.004	0.000	0.000	0.000
46	A	307	PHE	0	0.023	-0.001	26.655	-0.006	-0.006	0.000	0.000	0.000
47	A	308	TRP	0	0.001	0.016	27.056	0.017	0.017	0.000	0.000	0.000
48	A	309	SER	0	0.008	-0.010	24.451	-0.007	-0.007	0.000	0.000	0.000
49	A	310	ALA	0	0.020	0.012	22.442	-0.018	-0.018	0.000	0.000	0.000
50	A	311	ASN	0	-0.041	-0.012	22.656	0.018	0.018	0.000	0.000	0.000
51	A	312	LYS	1	0.865	0.926	23.213	0.057	0.057	0.000	0.000	0.000
52	A	313	GLN	0	-0.021	-0.004	22.783	0.014	0.014	0.000	0.000	0.000
53	A	314	GLU	-1	-0.811	-0.902	24.592	-0.078	-0.078	0.000	0.000	0.000
54	A	315	GLY	0	0.029	0.013	26.846	0.012	0.012	0.000	0.000	0.000
55	A	316	ASN	0	-0.039	-0.039	27.971	-0.007	-0.007	0.000	0.000	0.000
56	A	317	GLY	0	0.018	0.024	27.424	0.000	0.000	0.000	0.000	0.000
57	A	318	TYR	0	0.008	0.009	20.660	-0.004	-0.004	0.000	0.000	0.000
58	A	319	VAL	0	0.021	0.006	23.126	0.012	0.012	0.000	0.000	0.000
59	A	320	ILE	0	-0.041	-0.013	18.545	-0.018	-0.018	0.000	0.000	0.000
60	A	321	PHE	0	0.028	0.009	19.781	0.017	0.017	0.000	0.000	0.000
61	A	322	THR	0	0.008	0.003	17.683	-0.021	-0.021	0.000	0.000	0.000
62	A	323	PRO	0	0.029	0.039	16.865	0.009	0.009	0.000	0.000	0.000
63	A	324	VAL	0	0.003	0.015	20.007	0.027	0.027	0.000	0.000	0.000
64	A	325	SER	0	-0.031	-0.042	21.682	-0.018	-0.018	0.000	0.000	0.000
65	A	326	TRP	0	0.013	0.001	21.573	-0.004	-0.004	0.000	0.000	0.000
66	A	327	ASN	0	-0.052	-0.033	20.859	-0.036	-0.036	0.000	0.000	0.000
67	A	328	LYS	1	0.910	0.945	16.124	0.035	0.035	0.000	0.000	0.000
68	A	329	GLY	0	0.061	0.066	15.256	-0.052	-0.052	0.000	0.000	0.000
69	A	330	PRO	0	-0.019	-0.020	14.502	0.076	0.076	0.000	0.000	0.000
70	A	331	THR	0	0.019	0.009	15.145	-0.071	-0.071	0.000	0.000	0.000
71	A	332	ALA	0	-0.041	0.007	17.024	0.055	0.055	0.000	0.000	0.000
72	A	333	THR	0	0.018	0.008	18.766	-0.023	-0.023	0.000	0.000	0.000
73	A	334	PHE	0	-0.034	-0.029	18.285	0.028	0.028	0.000	0.000	0.000
74	A	335	GLY	0	0.081	0.049	23.197	-0.018	-0.018	0.000	0.000	0.000
75	A	336	PHE	0	-0.030	-0.015	22.165	0.016	0.016	0.000	0.000	0.000
76	A	337	ILE	0	0.021	0.030	27.356	-0.006	-0.006	0.000	0.000	0.000
77	A	338	VAL	0	-0.038	-0.017	27.404	0.007	0.007	0.000	0.000	0.000
78	A	339	ASN	0	0.005	-0.001	30.649	-0.003	-0.003	0.000	0.000	0.000
79	A	340	GLY	0	0.037	0.004	33.482	0.001	0.001	0.000	0.000	0.000
80	A	341	PRO	0	-0.037	-0.009	34.204	0.001	0.001	0.000	0.000	0.000
81	A	342	GLN	0	0.007	0.009	35.039	-0.004	-0.004	0.000	0.000	0.000
82	A	343	GLY	0	-0.011	-0.003	34.044	0.003	0.003	0.000	0.000	0.000
83	A	344	ASP	-1	-0.885	-0.939	28.204	-0.135	-0.135	0.000	0.000	0.000
84	A	345	LYS	1	0.773	0.878	29.365	0.104	0.104	0.000	0.000	0.000
85	A	346	VAL	0	-0.056	-0.031	23.291	0.005	0.005	0.000	0.000	0.000
86	A	347	GLU	-1	-0.829	-0.901	24.421	-0.101	-0.101	0.000	0.000	0.000
87	A	348	GLU	-1	-0.917	-0.930	17.264	-0.213	-0.213	0.000	0.000	0.000
88	A	349	ILE	0	-0.002	0.002	17.745	0.018	0.018	0.000	0.000	0.000
89	A	350	THR	0	-0.015	-0.037	12.935	-0.060	-0.060	0.000	0.000	0.000
90	A	351	LEU	0	-0.004	0.007	10.497	0.055	0.055	0.000	0.000	0.000
91	A	352	GLU	-1	-0.814	-0.901	9.931	-0.176	-0.176	0.000	0.000	0.000
92	A	353	ILE	0	0.010	-0.009	7.446	0.056	0.056	0.000	0.000	0.000
93	A	354	ASN	0	-0.033	-0.014	5.789	-0.055	-0.055	0.000	0.000	0.000
94	A	355	GLY	0	0.005	0.004	8.646	0.176	0.176	0.000	0.000	0.000
95	A	356	GLN	0	-0.049	-0.019	4.419	-0.018	0.215	-0.001	-0.017	-0.215
96	A	357	VAL	0	0.028	0.013	7.950	-0.183	-0.183	0.000	0.000	0.000
97	A	358	ILE	0	-0.036	-0.004	5.633	-0.038	-0.038	0.000	0.000	0.000

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