FMO DATABASE

FMODB ID: G5ZR1

Calculation Name: 3CTD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CTD

Chain ID: A

ChEMBL ID:

UniProt ID: Q7V3J8

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	163
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1430532.356376
FMO2-HF: Nuclear repulsion	1366379.639456
FMO2-HF: Total energy	-64152.71692
FMO2-MP2: Total energy	-64340.492141

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:258:ASN)

Summations of interaction energy for fragment #1(A:258:ASN)

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.
-21.148	-12.967	5.363	-6.306	-7.238	-0.015

Interaction energy analysis for fragmet #1(A:258:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.018

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	260	PHE	0	0.001	-0.014	2.860	-10.724	-6.310	1.000	-2.262	-3.152	0.023
4	A	261	ASP	-1	-0.870	-0.942	2.374	-14.537	-10.947	4.363	-3.993	-3.960	-0.038
5	A	262	VAL	0	0.022	0.025	4.249	0.282	0.459	0.000	-0.051	-0.126	0.000
6	A	263	ILE	0	0.050	0.021	6.758	0.039	0.039	0.000	0.000	0.000	0.000
7	A	264	SER	0	-0.085	-0.028	6.993	-0.119	-0.119	0.000	0.000	0.000	0.000
8	A	265	ALA	0	0.017	0.007	8.369	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	266	PHE	0	0.032	0.026	10.343	0.080	0.080	0.000	0.000	0.000	0.000
10	A	267	ILE	0	-0.012	-0.006	11.934	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	268	LYS	1	0.871	0.926	10.251	0.116	0.116	0.000	0.000	0.000	0.000
12	A	269	SER	0	0.005	0.009	14.175	-0.071	-0.071	0.000	0.000	0.000	0.000
13	A	270	ILE	0	0.023	0.019	16.313	0.009	0.009	0.000	0.000	0.000	0.000
14	A	271	ARG	1	0.713	0.805	16.784	-0.282	-0.282	0.000	0.000	0.000	0.000
15	A	272	GLY	0	-0.034	-0.020	18.315	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	273	SER	0	-0.062	-0.020	20.096	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	274	ASP	-1	-0.827	-0.893	19.109	-0.288	-0.288	0.000	0.000	0.000	0.000
18	A	275	PRO	0	0.008	0.000	19.567	0.022	0.022	0.000	0.000	0.000	0.000
19	A	276	ASP	-1	-0.859	-0.927	20.521	-0.134	-0.134	0.000	0.000	0.000	0.000
20	A	277	ALA	0	0.002	-0.006	16.309	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	278	THR	0	-0.071	-0.059	15.822	0.006	0.006	0.000	0.000	0.000	0.000
22	A	279	LEU	0	-0.005	-0.009	16.239	0.085	0.085	0.000	0.000	0.000	0.000
23	A	280	TYR	0	-0.007	0.014	12.338	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	281	TRP	0	-0.006	-0.019	9.352	-0.160	-0.160	0.000	0.000	0.000	0.000
25	A	282	LEU	0	-0.023	-0.009	12.234	0.161	0.161	0.000	0.000	0.000	0.000
26	A	283	ALA	0	0.027	0.013	14.460	0.138	0.138	0.000	0.000	0.000	0.000
27	A	284	ASN	0	-0.023	-0.019	8.923	0.080	0.080	0.000	0.000	0.000	0.000
28	A	285	MET	0	-0.033	-0.010	9.247	0.267	0.267	0.000	0.000	0.000	0.000
29	A	286	VAL	0	-0.010	-0.011	10.977	0.287	0.287	0.000	0.000	0.000	0.000
30	A	287	GLU	-1	-0.925	-0.952	12.740	0.113	0.113	0.000	0.000	0.000	0.000
31	A	288	ALA	0	-0.085	-0.031	7.716	-0.064	-0.064	0.000	0.000	0.000	0.000
32	A	289	GLY	0	-0.016	-0.003	9.546	0.447	0.447	0.000	0.000	0.000	0.000
33	A	290	GLU	-1	-0.876	-0.922	8.037	5.073	5.073	0.000	0.000	0.000	0.000
34	A	291	ASP	-1	-0.779	-0.877	10.631	1.383	1.383	0.000	0.000	0.000	0.000
35	A	292	PRO	0	0.038	0.009	13.178	0.032	0.032	0.000	0.000	0.000	0.000
36	A	293	ASN	0	-0.036	-0.021	16.108	-0.194	-0.194	0.000	0.000	0.000	0.000
37	A	294	PHE	0	-0.070	-0.036	7.496	0.102	0.102	0.000	0.000	0.000	0.000
38	A	295	ILE	0	0.027	0.004	12.398	-0.065	-0.065	0.000	0.000	0.000	0.000
39	A	296	PHE	0	0.064	0.018	14.129	-0.148	-0.148	0.000	0.000	0.000	0.000
40	A	297	ARG	1	0.954	0.983	13.799	-1.574	-1.574	0.000	0.000	0.000	0.000
41	A	298	ARG	1	0.880	0.943	9.677	-1.568	-1.568	0.000	0.000	0.000	0.000
42	A	299	LEU	0	0.049	0.035	15.200	-0.139	-0.139	0.000	0.000	0.000	0.000
43	A	300	LEU	0	0.021	0.006	18.021	-0.094	-0.094	0.000	0.000	0.000	0.000
44	A	301	ILE	0	-0.042	-0.022	16.072	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	302	SER	0	-0.018	-0.018	17.163	-0.096	-0.096	0.000	0.000	0.000	0.000
46	A	303	ALA	0	0.048	0.016	19.097	-0.076	-0.076	0.000	0.000	0.000	0.000
47	A	304	CYS	0	-0.021	-0.014	22.124	-0.057	-0.057	0.000	0.000	0.000	0.000
48	A	305	GLU	-1	-0.878	-0.897	17.530	0.474	0.474	0.000	0.000	0.000	0.000
49	A	306	ASP	-1	-0.768	-0.843	18.497	0.267	0.267	0.000	0.000	0.000	0.000
50	A	307	ILE	0	0.007	0.030	21.813	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	308	GLY	0	0.046	0.016	25.048	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	309	LEU	0	-0.020	-0.021	26.767	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	310	ALA	0	-0.032	-0.010	28.314	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	311	ASP	-1	-0.736	-0.869	29.072	0.170	0.170	0.000	0.000	0.000	0.000
55	A	312	PRO	0	-0.008	0.003	29.116	0.020	0.020	0.000	0.000	0.000	0.000
56	A	313	ASN	0	-0.037	-0.021	30.434	0.023	0.023	0.000	0.000	0.000	0.000
57	A	314	ALA	0	0.056	0.042	25.566	0.019	0.019	0.000	0.000	0.000	0.000
58	A	315	ILE	0	0.002	-0.004	24.707	0.033	0.033	0.000	0.000	0.000	0.000
59	A	316	VAL	0	0.002	0.021	26.449	0.034	0.034	0.000	0.000	0.000	0.000
60	A	317	VAL	0	0.014	0.024	26.705	0.017	0.017	0.000	0.000	0.000	0.000
61	A	318	VAL	0	0.043	0.014	21.397	0.016	0.016	0.000	0.000	0.000	0.000
62	A	319	GLN	0	-0.025	-0.028	24.274	0.052	0.052	0.000	0.000	0.000	0.000
63	A	320	SER	0	-0.009	-0.013	25.803	0.010	0.010	0.000	0.000	0.000	0.000
64	A	321	CYS	0	-0.089	-0.038	24.117	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	322	CYS	0	-0.068	-0.027	22.273	0.044	0.044	0.000	0.000	0.000	0.000
66	A	323	ASP	-1	-0.767	-0.855	23.726	0.409	0.409	0.000	0.000	0.000	0.000
67	A	324	ALA	0	-0.037	-0.016	27.109	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	325	PHE	0	-0.011	-0.002	19.851	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	326	ASP	-1	-0.911	-0.948	23.924	0.681	0.681	0.000	0.000	0.000	0.000
70	A	327	ARG	1	0.731	0.835	25.458	-0.389	-0.389	0.000	0.000	0.000	0.000
71	A	328	VAL	0	-0.070	-0.028	26.687	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	329	GLY	0	0.018	0.022	22.940	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	330	PHE	0	-0.045	-0.018	16.699	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	331	PRO	0	0.045	0.017	22.467	0.001	0.001	0.000	0.000	0.000	0.000
75	A	332	GLU	-1	-0.831	-0.941	23.450	0.270	0.270	0.000	0.000	0.000	0.000
76	A	333	GLY	0	0.024	0.017	23.556	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	334	LEU	0	-0.010	-0.023	18.994	0.038	0.038	0.000	0.000	0.000	0.000
78	A	335	PHE	0	0.000	0.002	21.972	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	336	PHE	0	0.034	0.017	24.148	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	337	LEU	0	0.024	0.018	16.692	0.000	0.000	0.000	0.000	0.000	0.000
81	A	338	SER	0	-0.014	0.011	20.249	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	339	GLN	0	0.025	0.010	21.649	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	340	ALA	0	0.003	-0.010	21.434	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	341	SER	0	-0.021	-0.041	18.494	0.013	0.013	0.000	0.000	0.000	0.000
85	A	342	LEU	0	0.011	0.003	20.076	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	343	TYR	0	-0.024	-0.026	22.948	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	344	LEU	0	-0.019	0.005	19.716	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	345	ALA	0	0.010	0.007	20.568	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	346	ILE	0	0.016	-0.001	22.058	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	347	SER	0	-0.037	-0.011	25.340	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	348	PRO	0	-0.043	-0.007	26.277	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	349	LYS	1	0.826	0.892	22.002	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	350	SER	0	-0.074	-0.087	25.542	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	351	ASN	0	0.040	0.040	23.128	0.008	0.008	0.000	0.000	0.000	0.000
95	A	352	SER	0	-0.061	-0.048	24.879	0.022	0.022	0.000	0.000	0.000	0.000
96	A	353	THR	0	0.016	0.002	25.041	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	354	LYS	1	0.903	0.933	19.310	-0.449	-0.449	0.000	0.000	0.000	0.000
98	A	355	SER	0	-0.113	-0.089	25.610	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	356	ILE	0	0.023	0.029	27.209	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	357	PHE	0	0.054	0.017	22.742	0.001	0.001	0.000	0.000	0.000	0.000
101	A	358	LYS	1	0.889	0.944	27.702	-0.157	-0.157	0.000	0.000	0.000	0.000
102	A	359	ALA	0	0.001	0.013	30.458	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	360	MET	0	-0.007	0.000	25.870	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	361	GLU	-1	-0.859	-0.935	27.064	0.259	0.259	0.000	0.000	0.000	0.000
105	A	362	ALA	0	-0.023	-0.006	31.019	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	363	ILE	0	0.017	0.025	33.987	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	364	LYS	1	0.821	0.909	28.204	-0.255	-0.255	0.000	0.000	0.000	0.000
108	A	365	ALA	0	0.003	0.000	34.198	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	366	THR	0	-0.022	-0.020	36.980	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	367	ASN	0	-0.055	-0.023	39.425	0.002	0.002	0.000	0.000	0.000	0.000
111	A	368	VAL	0	0.005	-0.003	42.373	0.000	0.000	0.000	0.000	0.000	0.000
112	A	369	SER	0	0.009	0.009	41.372	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	370	LEU	0	-0.010	-0.008	43.440	0.005	0.005	0.000	0.000	0.000	0.000
114	A	371	VAL	0	0.016	0.014	44.156	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	372	PRO	0	0.065	0.030	46.364	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	373	ASN	0	0.025	0.001	49.401	0.008	0.008	0.000	0.000	0.000	0.000
117	A	374	HIS	0	-0.010	-0.001	49.761	0.002	0.002	0.000	0.000	0.000	0.000
118	A	375	LEU	0	-0.026	-0.019	45.925	0.002	0.002	0.000	0.000	0.000	0.000
119	A	376	LYS	1	0.859	0.947	47.646	-0.105	-0.105	0.000	0.000	0.000	0.000
120	A	377	ASN	0	0.027	-0.004	48.501	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	378	ASN	0	-0.026	-0.015	50.112	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	379	ALA	0	0.003	0.024	52.442	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	380	SER	0	0.004	-0.006	54.249	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	381	ASN	0	-0.008	-0.012	55.883	0.000	0.000	0.000	0.000	0.000	0.000
125	A	382	TYR	0	0.010	0.020	48.419	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	383	LEU	0	-0.015	0.000	53.610	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	384	ASN	0	0.056	0.014	51.524	0.006	0.006	0.000	0.000	0.000	0.000
128	A	385	PRO	0	0.000	-0.012	48.421	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	386	HIS	0	-0.024	-0.009	47.945	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	387	ASN	0	-0.039	-0.005	52.900	0.001	0.001	0.000	0.000	0.000	0.000
131	A	388	TYR	0	0.006	-0.001	54.100	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	389	GLN	0	0.044	0.032	55.214	0.004	0.004	0.000	0.000	0.000	0.000
133	A	390	GLY	0	0.037	0.003	51.571	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	391	LYS	1	0.849	0.942	48.843	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	392	TRP	0	0.013	-0.022	50.428	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	393	LEU	0	0.024	0.037	51.463	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	394	GLN	0	-0.029	-0.010	51.157	0.003	0.003	0.000	0.000	0.000	0.000
138	A	395	GLN	0	0.017	-0.005	50.168	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	396	GLU	-1	-0.855	-0.907	48.398	0.084	0.084	0.000	0.000	0.000	0.000
140	A	397	TYR	0	0.025	0.000	44.014	0.002	0.002	0.000	0.000	0.000	0.000
141	A	398	LEU	0	-0.022	-0.006	40.175	0.010	0.010	0.000	0.000	0.000	0.000
142	A	399	PRO	0	0.031	0.015	42.694	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	400	THR	0	0.049	0.031	45.609	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	401	ASP	-1	-0.919	-0.965	44.076	0.099	0.099	0.000	0.000	0.000	0.000
145	A	402	LEU	0	-0.039	-0.026	39.972	0.000	0.000	0.000	0.000	0.000	0.000
146	A	403	GLN	0	-0.057	-0.030	43.276	0.003	0.003	0.000	0.000	0.000	0.000
147	A	404	GLY	0	-0.007	-0.011	43.833	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	405	ILE	0	-0.028	0.003	37.163	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	406	LYS	1	0.925	0.961	36.848	-0.084	-0.084	0.000	0.000	0.000	0.000
150	A	407	PHE	0	0.087	0.038	33.226	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	408	TRP	0	-0.003	-0.012	31.694	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	409	LYS	1	0.847	0.912	30.748	-0.095	-0.095	0.000	0.000	0.000	0.000
153	A	410	PRO	0	0.010	0.020	30.868	0.008	0.008	0.000	0.000	0.000	0.000
154	A	411	LYS	1	0.858	0.908	27.373	-0.056	-0.056	0.000	0.000	0.000	0.000
155	A	412	ASP	-1	-0.814	-0.883	29.378	0.020	0.020	0.000	0.000	0.000	0.000
156	A	413	SER	0	-0.036	-0.038	31.494	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	414	GLY	0	0.069	0.043	31.337	0.006	0.006	0.000	0.000	0.000	0.000
158	A	415	TRP	0	0.004	-0.011	33.046	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	416	GLU	-1	-0.708	-0.815	31.118	0.127	0.127	0.000	0.000	0.000	0.000
160	A	417	LYS	1	0.883	0.941	35.099	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	418	ASN	0	-0.008	-0.005	36.800	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	419	LYS	1	0.881	0.953	37.884	-0.114	-0.114	0.000	0.000	0.000	0.000
163	A	420	TYR	0	-0.020	0.017	37.759	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:258:ASN)