FMO DATABASE

FMODB ID: 76NRK

Calculation Name: 2CJR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CJR

Chain ID: A

ChEMBL ID:

UniProt ID: P59595

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	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	115
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-851608.936387
FMO2-HF: Nuclear repulsion	806582.058989
FMO2-HF: Total energy	-45026.877398
FMO2-MP2: Total energy	-45159.860372

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:251:SER)

Summations of interaction energy for fragment #1(A:251:SER)

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.
-3.101	-1.315	-0.005	-0.893	-0.888	0.004

Interaction energy analysis for fragmet #1(A:251:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.004

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	253	ALA	0	0.026	0.021	3.852	-1.950	-0.193	-0.004	-0.831	-0.922	0.004
4	A	254	GLU	-1	-0.778	-0.867	4.080	-3.950	-3.921	-0.001	-0.062	0.034	0.000
5	A	255	ALA	0	-0.021	-0.007	6.490	0.631	0.631	0.000	0.000	0.000	0.000
6	A	256	SER	0	-0.007	-0.016	6.117	-0.109	-0.109	0.000	0.000	0.000	0.000
7	A	257	LYS	1	0.908	0.935	5.231	2.125	2.125	0.000	0.000	0.000	0.000
8	A	258	LYS	1	0.875	0.948	9.584	0.506	0.506	0.000	0.000	0.000	0.000
9	A	259	PRO	0	0.070	0.023	12.921	0.088	0.088	0.000	0.000	0.000	0.000
10	A	260	ARG	1	0.957	0.981	15.481	-0.166	-0.166	0.000	0.000	0.000	0.000
11	A	261	GLN	0	0.094	0.035	16.289	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	262	LYS	1	0.902	0.943	17.536	0.118	0.118	0.000	0.000	0.000	0.000
13	A	263	ARG	1	0.811	0.940	11.753	-0.152	-0.152	0.000	0.000	0.000	0.000
14	A	264	THR	0	0.048	0.015	15.297	0.050	0.050	0.000	0.000	0.000	0.000
15	A	265	ALA	0	-0.024	-0.013	15.426	-0.063	-0.063	0.000	0.000	0.000	0.000
16	A	266	THR	0	-0.014	-0.003	14.516	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	267	LYN	0	0.098	0.041	15.756	0.033	0.033	0.000	0.000	0.000	0.000
18	A	268	GLN	0	-0.081	-0.025	11.102	-0.139	-0.139	0.000	0.000	0.000	0.000
19	A	269	TYR	0	-0.047	-0.027	8.873	-0.102	-0.102	0.000	0.000	0.000	0.000
20	A	270	ASN	0	0.089	0.070	12.397	0.110	0.110	0.000	0.000	0.000	0.000
21	A	271	VAL	0	0.055	0.004	14.981	0.036	0.036	0.000	0.000	0.000	0.000
22	A	272	THR	0	-0.021	-0.002	15.055	0.046	0.046	0.000	0.000	0.000	0.000
23	A	273	GLN	0	0.002	0.004	9.092	0.029	0.029	0.000	0.000	0.000	0.000
24	A	274	ALA	0	-0.039	0.008	11.958	0.113	0.113	0.000	0.000	0.000	0.000
25	A	275	PHE	0	-0.044	-0.045	13.815	0.038	0.038	0.000	0.000	0.000	0.000
26	A	276	GLY	0	0.059	0.054	15.663	0.011	0.011	0.000	0.000	0.000	0.000
27	A	277	ARG	1	0.971	0.972	17.016	-0.191	-0.191	0.000	0.000	0.000	0.000
28	A	278	ARG	1	0.844	0.932	19.628	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	279	GLY	0	0.001	-0.007	23.185	0.017	0.017	0.000	0.000	0.000	0.000
30	A	280	PRO	0	-0.009	-0.003	25.892	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	281	GLU	-1	-0.894	-0.933	26.015	0.110	0.110	0.000	0.000	0.000	0.000
32	A	282	GLN	0	0.010	0.001	27.253	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	283	THR	0	-0.020	-0.006	23.411	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	284	GLN	0	-0.062	-0.024	22.040	0.007	0.007	0.000	0.000	0.000	0.000
35	A	285	GLY	0	0.007	0.009	22.605	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	286	ASN	0	-0.019	-0.043	24.273	0.005	0.005	0.000	0.000	0.000	0.000
37	A	287	PHE	0	0.014	0.022	25.835	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	288	GLY	0	0.010	-0.006	24.606	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	289	ASP	-1	-0.796	-0.886	25.752	-0.051	-0.051	0.000	0.000	0.000	0.000
40	A	290	GLN	0	0.018	0.004	23.548	0.000	0.000	0.000	0.000	0.000	0.000
41	A	291	ASP	-1	-0.765	-0.883	22.568	-0.122	-0.122	0.000	0.000	0.000	0.000
42	A	292	LEU	0	0.004	0.029	22.729	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	293	ILE	0	-0.059	-0.030	19.073	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	294	ARG	1	0.836	0.905	18.376	0.154	0.154	0.000	0.000	0.000	0.000
45	A	295	GLN	0	-0.035	-0.057	18.149	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	296	GLY	0	-0.019	-0.004	19.541	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	297	THR	0	-0.017	-0.029	19.067	0.020	0.020	0.000	0.000	0.000	0.000
48	A	298	ASP	-1	-0.875	-0.925	18.636	-0.405	-0.405	0.000	0.000	0.000	0.000
49	A	299	TYR	0	-0.008	-0.001	21.962	0.018	0.018	0.000	0.000	0.000	0.000
50	A	300	LYS	1	0.933	0.962	24.608	0.114	0.114	0.000	0.000	0.000	0.000
51	A	301	HIS	0	0.031	0.014	27.984	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	302	TRP	0	0.052	0.024	23.683	0.020	0.020	0.000	0.000	0.000	0.000
53	A	303	PRO	0	0.000	0.001	27.316	0.011	0.011	0.000	0.000	0.000	0.000
54	A	304	GLN	0	0.028	0.015	29.386	0.005	0.005	0.000	0.000	0.000	0.000
55	A	305	ILE	0	-0.019	0.008	27.795	0.010	0.010	0.000	0.000	0.000	0.000
56	A	306	ALA	0	-0.011	-0.032	26.938	0.008	0.008	0.000	0.000	0.000	0.000
57	A	307	GLN	0	-0.018	0.014	28.712	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	308	PHE	0	-0.002	-0.005	31.484	0.007	0.007	0.000	0.000	0.000	0.000
59	A	309	ALA	0	-0.070	-0.028	27.745	0.010	0.010	0.000	0.000	0.000	0.000
60	A	310	PRO	0	0.004	0.019	29.202	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	311	SER	0	0.019	0.002	28.942	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	312	ALA	0	0.020	-0.021	27.475	0.009	0.009	0.000	0.000	0.000	0.000
63	A	313	SER	0	-0.006	0.004	29.209	0.011	0.011	0.000	0.000	0.000	0.000
64	A	314	ALA	0	0.084	0.030	32.950	0.007	0.007	0.000	0.000	0.000	0.000
65	A	315	PHE	0	-0.035	0.004	27.773	0.006	0.006	0.000	0.000	0.000	0.000
66	A	316	PHE	0	0.024	0.003	28.280	0.008	0.008	0.000	0.000	0.000	0.000
67	A	317	GLY	0	-0.005	0.025	33.298	0.005	0.005	0.000	0.000	0.000	0.000
68	A	318	MET	0	-0.056	-0.032	34.370	0.002	0.002	0.000	0.000	0.000	0.000
69	A	319	SER	0	-0.087	-0.047	32.760	0.004	0.004	0.000	0.000	0.000	0.000
70	A	320	ARG	1	0.909	0.948	35.314	0.001	0.001	0.000	0.000	0.000	0.000
71	A	321	ILE	0	-0.028	-0.008	31.285	0.004	0.004	0.000	0.000	0.000	0.000
72	A	322	GLY	0	0.054	0.025	32.462	0.001	0.001	0.000	0.000	0.000	0.000
73	A	323	MET	0	-0.064	-0.028	28.794	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	324	GLU	-1	-0.922	-0.945	29.678	0.071	0.071	0.000	0.000	0.000	0.000
75	A	325	VAL	0	-0.019	-0.028	29.194	0.005	0.005	0.000	0.000	0.000	0.000
76	A	326	THR	0	0.007	0.005	26.688	0.006	0.006	0.000	0.000	0.000	0.000
77	A	327	PRO	0	0.032	0.001	26.750	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	328	SER	0	-0.047	-0.015	22.694	0.014	0.014	0.000	0.000	0.000	0.000
79	A	329	GLY	0	0.048	0.028	22.863	0.017	0.017	0.000	0.000	0.000	0.000
80	A	330	THR	0	-0.023	-0.001	24.650	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	331	TRP	0	-0.010	-0.004	21.175	0.005	0.005	0.000	0.000	0.000	0.000
82	A	332	LEU	0	-0.008	-0.003	25.981	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	333	THR	0	-0.021	-0.006	27.338	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	334	TYR	0	-0.008	-0.031	24.744	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	335	HIS	0	0.017	0.013	31.074	0.000	0.000	0.000	0.000	0.000	0.000
86	A	336	GLY	0	0.066	0.020	33.414	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	337	ALA	0	0.011	0.009	35.591	0.003	0.003	0.000	0.000	0.000	0.000
88	A	338	ILE	0	0.015	0.023	33.334	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	339	LYS	1	0.853	0.912	37.358	0.033	0.033	0.000	0.000	0.000	0.000
90	A	340	LEU	0	0.017	0.010	36.804	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	341	ASP	-1	-0.860	-0.940	40.629	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	342	ASP	-1	-0.888	-0.940	43.366	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	343	LYS	1	0.908	0.950	45.949	0.038	0.038	0.000	0.000	0.000	0.000
94	A	344	ASP	-1	-0.786	-0.884	40.634	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	345	PRO	0	-0.044	-0.028	44.336	0.003	0.003	0.000	0.000	0.000	0.000
96	A	346	GLN	0	-0.047	-0.030	38.374	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	347	PHE	0	-0.007	0.010	40.639	0.000	0.000	0.000	0.000	0.000	0.000
98	A	348	LYS	1	0.972	0.974	41.076	0.043	0.043	0.000	0.000	0.000	0.000
99	A	349	ASP	-1	-0.860	-0.936	38.848	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	350	ASN	0	-0.007	-0.003	36.938	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	351	VAL	0	0.001	-0.001	36.509	0.001	0.001	0.000	0.000	0.000	0.000
102	A	352	ILE	0	-0.016	0.005	36.804	0.002	0.002	0.000	0.000	0.000	0.000
103	A	353	LEU	0	-0.003	0.019	31.863	0.002	0.002	0.000	0.000	0.000	0.000
104	A	354	LEU	0	0.007	-0.006	32.491	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	355	ASN	0	-0.029	-0.029	32.974	0.007	0.007	0.000	0.000	0.000	0.000
106	A	356	LYS	1	0.833	0.909	30.097	0.048	0.048	0.000	0.000	0.000	0.000
107	A	357	HIS	0	0.037	-0.003	27.703	0.010	0.010	0.000	0.000	0.000	0.000
108	A	358	ILE	0	-0.003	-0.005	29.270	0.008	0.008	0.000	0.000	0.000	0.000
109	A	359	ASP	-1	-0.764	-0.863	29.938	0.030	0.030	0.000	0.000	0.000	0.000
110	A	360	ALA	0	-0.003	0.010	28.251	0.005	0.005	0.000	0.000	0.000	0.000
111	A	361	TYR	0	0.004	-0.029	25.795	0.005	0.005	0.000	0.000	0.000	0.000
112	A	362	LYS	1	0.819	0.904	27.419	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	363	THR	0	-0.017	-0.002	30.696	0.001	0.001	0.000	0.000	0.000	0.000
114	A	364	PHE	0	-0.056	-0.012	23.796	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	365	PRO	0	0.005	0.024	27.811	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:251:SER)