FMO DATABASE

FMODB ID: G5QQ1

Calculation Name: 3CXB-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CXB

Chain ID: B

ChEMBL ID:

UniProt ID: Q8IWE5

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

Apendix: None

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	102
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-765138.349071
FMO2-HF: Nuclear repulsion	723435.950735
FMO2-HF: Total energy	-41702.398336
FMO2-MP2: Total energy	-41818.083248

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(B:774:THR)

Summations of interaction energy for fragment #1(B:774:THR)

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.
-11.027	-6.215	13.627	-8.411	-10.028	-0.028

Interaction energy analysis for fragmet #1(B:774:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.010

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	B	776	GLU	-1	-0.916	-0.967	3.795	-2.857	0.444	-0.031	-1.783	-1.488	0.008
4	B	777	GLY	0	0.016	0.004	6.922	0.067	0.067	0.000	0.000	0.000	0.000
5	B	778	MET	0	-0.039	0.002	10.389	0.023	0.023	0.000	0.000	0.000	0.000
6	B	779	LEU	0	0.022	0.024	10.770	-0.017	-0.017	0.000	0.000	0.000	0.000
7	B	780	HIS	0	-0.051	-0.030	14.920	0.051	0.051	0.000	0.000	0.000	0.000
8	B	781	TYR	0	0.024	-0.027	16.980	-0.017	-0.017	0.000	0.000	0.000	0.000
9	B	782	LYS	1	0.848	0.942	18.909	0.089	0.089	0.000	0.000	0.000	0.000
10	B	783	ALA	0	-0.012	-0.020	19.762	0.011	0.011	0.000	0.000	0.000	0.000
11	B	784	GLY	0	0.035	0.031	21.692	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	785	THR	0	-0.008	-0.026	23.865	0.001	0.001	0.000	0.000	0.000	0.000
13	B	786	SER	0	-0.076	-0.057	26.752	0.000	0.000	0.000	0.000	0.000	0.000
14	B	787	TYR	0	0.030	-0.004	29.671	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	788	LEU	0	0.012	0.014	33.154	0.001	0.001	0.000	0.000	0.000	0.000
16	B	789	GLY	0	0.052	0.003	34.518	0.002	0.002	0.000	0.000	0.000	0.000
17	B	790	DLY	1	0.886	0.973	28.487	0.076	0.076	0.000	0.000	0.000	0.000
18	B	791	GLU	-1	-0.825	-0.855	27.225	-0.064	-0.064	0.000	0.000	0.000	0.000
19	B	792	HIS	0	-0.014	-0.018	27.200	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	793	TRP	0	-0.015	-0.005	19.292	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	794	LYS	1	0.976	1.010	21.646	0.088	0.088	0.000	0.000	0.000	0.000
22	B	795	THR	0	0.033	0.005	18.904	-0.008	-0.008	0.000	0.000	0.000	0.000
23	B	796	CYS	0	-0.097	-0.023	14.902	0.007	0.007	0.000	0.000	0.000	0.000
24	B	797	PHE	0	0.015	-0.007	9.512	-0.028	-0.028	0.000	0.000	0.000	0.000
25	B	798	VAL	0	-0.014	-0.008	7.834	0.029	0.029	0.000	0.000	0.000	0.000
26	B	799	VAL	0	0.057	0.033	5.080	-0.112	-0.112	0.000	0.000	0.000	0.000
27	B	800	LEU	0	-0.009	0.010	2.676	-0.832	0.292	0.272	-0.443	-0.952	-0.001
28	B	801	SER	0	0.019	0.006	2.201	-4.130	-3.706	8.692	-4.613	-4.503	-0.036
29	B	802	ASN	0	0.013	0.012	1.962	0.406	-1.332	4.543	-0.937	-1.869	0.008
30	B	803	GLY	0	0.006	-0.010	3.052	-0.487	0.586	0.127	-0.378	-0.821	-0.005
31	B	804	ILE	0	-0.036	-0.015	5.429	-0.158	-0.158	0.000	0.000	0.000	0.000
32	B	805	LEU	0	0.002	0.003	6.050	-0.206	-0.206	0.000	0.000	0.000	0.000
33	B	806	TYR	0	-0.039	-0.028	6.819	0.140	0.140	0.000	0.000	0.000	0.000
34	B	807	GLN	0	0.031	0.007	10.057	-0.074	-0.074	0.000	0.000	0.000	0.000
35	B	808	TYR	0	0.015	0.017	10.216	0.060	0.060	0.000	0.000	0.000	0.000
36	B	809	PRO	0	-0.004	0.002	15.046	-0.026	-0.026	0.000	0.000	0.000	0.000
37	B	810	ASP	-1	-0.770	-0.885	17.208	-0.096	-0.096	0.000	0.000	0.000	0.000
38	B	811	ARG	1	0.928	0.944	14.370	0.129	0.129	0.000	0.000	0.000	0.000
39	B	812	THR	0	-0.101	-0.070	15.333	0.018	0.018	0.000	0.000	0.000	0.000
40	B	813	ASP	-1	-0.832	-0.922	17.637	-0.060	-0.060	0.000	0.000	0.000	0.000
41	B	814	VAL	0	-0.027	0.010	14.936	0.009	0.009	0.000	0.000	0.000	0.000
42	B	815	ILE	0	-0.035	-0.018	15.947	0.007	0.007	0.000	0.000	0.000	0.000
43	B	816	PRO	0	-0.100	-0.045	14.090	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	817	LEU	0	-0.005	-0.006	15.793	0.014	0.014	0.000	0.000	0.000	0.000
45	B	818	LEU	0	-0.024	-0.025	14.398	0.020	0.020	0.000	0.000	0.000	0.000
46	B	819	SER	0	-0.021	-0.002	12.676	-0.031	-0.031	0.000	0.000	0.000	0.000
47	B	820	VAL	0	-0.008	-0.003	10.893	0.026	0.026	0.000	0.000	0.000	0.000
48	B	821	ASN	0	0.030	0.007	10.514	0.042	0.042	0.000	0.000	0.000	0.000
49	B	822	MET	0	0.026	0.008	8.447	-0.048	-0.048	0.000	0.000	0.000	0.000
50	B	823	GLY	0	0.022	0.022	10.202	0.081	0.081	0.000	0.000	0.000	0.000
51	B	824	GLY	0	-0.034	-0.022	12.106	-0.032	-0.032	0.000	0.000	0.000	0.000
52	B	826	GLN	0	0.024	0.013	15.868	-0.007	-0.007	0.000	0.000	0.000	0.000
53	B	827	CYS	0	-0.060	-0.012	13.923	-0.022	-0.022	0.000	0.000	0.000	0.000
54	B	828	GLY	0	0.015	0.002	15.970	0.015	0.015	0.000	0.000	0.000	0.000
55	B	829	GLY	0	0.010	-0.005	15.476	0.006	0.006	0.000	0.000	0.000	0.000
56	B	830	CYS	0	-0.053	-0.029	12.398	-0.034	-0.034	0.000	0.000	0.000	0.000
57	B	831	ARG	1	0.912	0.965	15.162	0.086	0.086	0.000	0.000	0.000	0.000
58	B	832	ARG	1	0.974	0.971	15.975	0.159	0.159	0.000	0.000	0.000	0.000
59	B	833	ALA	0	-0.052	-0.025	18.432	0.020	0.020	0.000	0.000	0.000	0.000
60	B	834	ASN	0	-0.006	-0.005	21.351	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	835	THR	0	0.078	0.032	24.154	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	836	THR	0	-0.072	-0.046	25.933	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	837	ASP	-1	-0.908	-0.956	27.877	-0.073	-0.073	0.000	0.000	0.000	0.000
64	B	838	ARG	1	0.874	0.933	22.959	0.103	0.103	0.000	0.000	0.000	0.000
65	B	839	PRO	0	-0.022	-0.001	22.808	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	840	HIS	0	0.063	0.029	17.803	-0.015	-0.015	0.000	0.000	0.000	0.000
67	B	841	ALA	0	0.054	0.039	17.759	-0.029	-0.029	0.000	0.000	0.000	0.000
68	B	842	PHE	0	-0.005	-0.010	11.910	0.013	0.013	0.000	0.000	0.000	0.000
69	B	843	GLN	0	0.012	0.012	16.609	0.010	0.010	0.000	0.000	0.000	0.000
70	B	844	VAL	0	0.023	0.012	12.066	0.002	0.002	0.000	0.000	0.000	0.000
71	B	845	ILE	0	-0.004	-0.009	15.062	0.005	0.005	0.000	0.000	0.000	0.000
72	B	846	LEU	0	-0.023	-0.011	15.170	0.010	0.010	0.000	0.000	0.000	0.000
73	B	847	SER	0	-0.005	-0.005	18.745	0.002	0.002	0.000	0.000	0.000	0.000
74	B	848	ASP	-1	-0.908	-0.939	21.515	0.006	0.006	0.000	0.000	0.000	0.000
75	B	849	ARG	1	0.913	0.951	18.049	0.062	0.062	0.000	0.000	0.000	0.000
76	B	850	PRO	0	-0.043	-0.006	22.047	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	851	CYS	0	0.005	0.001	18.911	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	852	LEU	0	0.004	0.014	13.265	0.003	0.003	0.000	0.000	0.000	0.000
79	B	853	GLU	-1	-0.918	-0.981	16.819	-0.128	-0.128	0.000	0.000	0.000	0.000
80	B	854	LEU	0	0.034	0.021	12.271	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	855	SER	0	0.005	-0.011	16.416	0.025	0.025	0.000	0.000	0.000	0.000
82	B	856	ALA	0	-0.031	0.001	14.546	-0.017	-0.017	0.000	0.000	0.000	0.000
83	B	857	GLU	-1	-0.905	-0.954	16.219	-0.199	-0.199	0.000	0.000	0.000	0.000
84	B	858	SER	0	-0.013	-0.019	16.610	0.019	0.019	0.000	0.000	0.000	0.000
85	B	859	GLU	-1	-0.824	-0.922	16.795	-0.205	-0.205	0.000	0.000	0.000	0.000
86	B	860	ALA	0	-0.021	-0.014	14.909	-0.012	-0.012	0.000	0.000	0.000	0.000
87	B	861	GLU	-1	-0.798	-0.897	11.753	-0.497	-0.497	0.000	0.000	0.000	0.000
88	B	862	MET	0	-0.010	0.001	11.342	-0.107	-0.107	0.000	0.000	0.000	0.000
89	B	863	ALA	0	-0.032	-0.011	12.201	-0.024	-0.024	0.000	0.000	0.000	0.000
90	B	864	GLU	-1	-0.943	-0.970	7.511	-0.874	-0.874	0.000	0.000	0.000	0.000
91	B	865	TRP	0	-0.004	-0.011	5.758	-0.325	-0.325	0.000	0.000	0.000	0.000
92	B	866	MET	0	-0.064	-0.026	8.287	0.038	0.038	0.000	0.000	0.000	0.000
93	B	867	GLN	0	-0.001	-0.002	8.213	0.053	0.053	0.000	0.000	0.000	0.000
94	B	868	HIS	0	0.052	0.028	3.670	-1.071	-0.443	0.024	-0.257	-0.395	-0.002
95	B	869	LEU	0	0.015	-0.008	5.755	0.541	0.541	0.000	0.000	0.000	0.000
96	B	870	CYS	0	-0.035	-0.021	8.108	0.163	0.163	0.000	0.000	0.000	0.000
97	B	871	GLN	0	-0.008	0.002	6.137	0.255	0.255	0.000	0.000	0.000	0.000
98	B	872	ALA	0	-0.017	-0.018	6.535	0.129	0.129	0.000	0.000	0.000	0.000
99	B	873	VAL	0	-0.003	-0.011	8.262	-0.056	-0.056	0.000	0.000	0.000	0.000
100	B	874	SER	0	-0.071	-0.023	11.369	-0.034	-0.034	0.000	0.000	0.000	0.000
101	B	875	LYS	1	0.907	0.962	7.525	-1.052	-1.052	0.000	0.000	0.000	0.000
102	B	876	GLY	0	0.016	0.026	11.114	-0.045	-0.045	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:774:THR)