FMO DATABASE

FMODB ID: 2NR1R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-852650.860379
FMO2-HF: Nuclear repulsion	807623.049839
FMO2-HF: Total energy	-45027.81054
FMO2-MP2: Total energy	-45160.759651

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.
-0.247	1.622	-0.007	-0.847	-1.015	0.003

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 : 0.033 / q_NPA : 0.017

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	0.079	0.044	3.899	-1.290	0.415	-0.006	-0.825	-0.875	0.003
4	A	254	GLU	-1	-0.776	-0.864	4.475	-3.809	-3.645	-0.001	-0.022	-0.140	0.000
5	A	255	ALA	0	-0.034	-0.016	6.288	0.668	0.668	0.000	0.000	0.000	0.000
6	A	256	SER	0	-0.017	-0.011	5.967	0.417	0.417	0.000	0.000	0.000	0.000
7	A	257	LYS	1	0.867	0.908	4.917	2.953	2.953	0.000	0.000	0.000	0.000
8	A	258	LYS	1	0.876	0.952	9.326	0.766	0.766	0.000	0.000	0.000	0.000
9	A	259	PRO	0	0.069	0.027	12.748	0.058	0.058	0.000	0.000	0.000	0.000
10	A	260	ARG	1	0.951	0.981	15.631	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	261	GLN	0	0.092	0.039	16.803	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	262	LYS	1	0.863	0.915	17.502	0.232	0.232	0.000	0.000	0.000	0.000
13	A	263	ARG	1	0.830	0.939	11.903	0.215	0.215	0.000	0.000	0.000	0.000
14	A	264	THR	0	-0.003	0.000	15.327	0.060	0.060	0.000	0.000	0.000	0.000
15	A	265	ALA	0	0.013	0.022	15.263	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	266	THR	0	0.006	0.005	14.445	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	267	LYN	0	0.068	0.033	15.579	0.022	0.022	0.000	0.000	0.000	0.000
18	A	268	GLN	0	-0.042	-0.003	10.870	-0.155	-0.155	0.000	0.000	0.000	0.000
19	A	269	TYR	0	-0.056	-0.052	8.765	-0.159	-0.159	0.000	0.000	0.000	0.000
20	A	270	ASN	0	0.092	0.061	12.259	0.078	0.078	0.000	0.000	0.000	0.000
21	A	271	VAL	0	0.045	0.010	15.011	0.009	0.009	0.000	0.000	0.000	0.000
22	A	272	THR	0	-0.037	-0.015	15.366	0.030	0.030	0.000	0.000	0.000	0.000
23	A	273	GLN	0	-0.009	0.005	9.297	0.063	0.063	0.000	0.000	0.000	0.000
24	A	274	ALA	0	-0.007	0.025	11.903	0.018	0.018	0.000	0.000	0.000	0.000
25	A	275	PHE	0	-0.025	-0.028	14.040	0.008	0.008	0.000	0.000	0.000	0.000
26	A	276	GLY	0	0.060	0.057	16.059	0.028	0.028	0.000	0.000	0.000	0.000
27	A	277	ARG	1	0.970	0.968	17.199	-0.119	-0.119	0.000	0.000	0.000	0.000
28	A	278	ARG	1	0.856	0.942	19.723	0.047	0.047	0.000	0.000	0.000	0.000
29	A	279	GLY	0	-0.032	-0.029	23.260	0.017	0.017	0.000	0.000	0.000	0.000
30	A	280	PRO	0	0.017	0.003	25.989	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	281	GLU	-1	-0.866	-0.912	25.786	0.045	0.045	0.000	0.000	0.000	0.000
32	A	282	GLN	0	-0.012	-0.013	26.915	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	283	THR	0	0.006	0.013	23.240	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	284	GLN	0	-0.085	-0.047	22.271	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	285	GLY	0	0.013	0.013	22.766	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	286	ASN	0	-0.020	-0.039	24.269	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	287	PHE	0	0.020	0.012	26.275	0.000	0.000	0.000	0.000	0.000	0.000
38	A	288	GLY	0	-0.010	-0.009	24.853	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	289	ASP	-1	-0.757	-0.870	26.014	-0.069	-0.069	0.000	0.000	0.000	0.000
40	A	290	GLN	0	0.019	-0.011	23.881	0.000	0.000	0.000	0.000	0.000	0.000
41	A	291	ASP	-1	-0.805	-0.885	22.684	-0.117	-0.117	0.000	0.000	0.000	0.000
42	A	292	LEU	0	-0.011	0.001	22.983	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	293	ILE	0	-0.052	-0.031	19.607	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	294	ARG	1	0.811	0.882	18.643	0.127	0.127	0.000	0.000	0.000	0.000
45	A	295	GLN	0	-0.027	-0.034	18.388	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	296	GLY	0	0.003	0.000	19.399	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	297	THR	0	-0.028	-0.041	19.197	0.027	0.027	0.000	0.000	0.000	0.000
48	A	298	ASP	-1	-0.836	-0.911	18.449	-0.386	-0.386	0.000	0.000	0.000	0.000
49	A	299	TYR	0	-0.020	-0.007	21.905	0.024	0.024	0.000	0.000	0.000	0.000
50	A	300	LYS	1	0.908	0.953	24.523	0.113	0.113	0.000	0.000	0.000	0.000
51	A	301	HIS	0	0.042	0.019	27.930	0.006	0.006	0.000	0.000	0.000	0.000
52	A	302	TRP	0	0.026	0.025	23.504	0.015	0.015	0.000	0.000	0.000	0.000
53	A	303	PRO	0	0.018	-0.002	27.254	0.004	0.004	0.000	0.000	0.000	0.000
54	A	304	GLN	0	0.023	0.015	29.497	0.002	0.002	0.000	0.000	0.000	0.000
55	A	305	ILE	0	-0.042	-0.016	27.550	0.010	0.010	0.000	0.000	0.000	0.000
56	A	306	ALA	0	-0.011	-0.019	26.943	0.005	0.005	0.000	0.000	0.000	0.000
57	A	307	GLN	0	-0.009	0.005	28.701	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	308	PHE	0	-0.006	-0.004	31.614	0.008	0.008	0.000	0.000	0.000	0.000
59	A	309	ALA	0	-0.028	-0.004	27.483	0.006	0.006	0.000	0.000	0.000	0.000
60	A	310	PRO	0	-0.012	0.004	29.119	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	311	SER	0	0.045	0.012	28.712	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	312	ALA	0	0.017	-0.009	27.032	0.008	0.008	0.000	0.000	0.000	0.000
63	A	313	SER	0	0.006	0.006	28.880	0.010	0.010	0.000	0.000	0.000	0.000
64	A	314	ALA	0	0.057	0.026	32.640	0.007	0.007	0.000	0.000	0.000	0.000
65	A	315	PHE	0	-0.039	-0.012	28.165	0.006	0.006	0.000	0.000	0.000	0.000
66	A	316	PHE	0	0.023	-0.003	28.106	0.006	0.006	0.000	0.000	0.000	0.000
67	A	317	GLY	0	-0.002	0.025	33.119	0.006	0.006	0.000	0.000	0.000	0.000
68	A	318	MET	0	-0.057	-0.026	34.488	0.005	0.005	0.000	0.000	0.000	0.000
69	A	319	SER	0	-0.073	-0.037	32.747	0.005	0.005	0.000	0.000	0.000	0.000
70	A	320	ARG	1	0.929	0.957	35.116	0.037	0.037	0.000	0.000	0.000	0.000
71	A	321	ILE	0	-0.038	-0.024	31.198	0.002	0.002	0.000	0.000	0.000	0.000
72	A	322	GLY	0	0.018	0.017	32.586	0.005	0.005	0.000	0.000	0.000	0.000
73	A	323	MET	0	-0.071	-0.034	28.687	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	324	GLU	-1	-0.917	-0.946	29.884	0.006	0.006	0.000	0.000	0.000	0.000
75	A	325	VAL	0	0.009	-0.007	29.366	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	326	THR	0	-0.001	0.000	26.787	0.006	0.006	0.000	0.000	0.000	0.000
77	A	327	PRO	0	0.045	-0.002	27.126	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	328	SER	0	-0.025	-0.005	22.673	0.011	0.011	0.000	0.000	0.000	0.000
79	A	329	GLY	0	0.021	0.025	22.576	0.002	0.002	0.000	0.000	0.000	0.000
80	A	330	THR	0	-0.016	-0.001	24.811	0.002	0.002	0.000	0.000	0.000	0.000
81	A	331	TRP	0	-0.042	-0.019	21.293	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	332	LEU	0	-0.014	-0.007	26.174	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	333	THR	0	0.003	0.005	27.392	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	334	TYR	0	0.015	-0.014	25.964	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	335	HIS	0	0.019	0.017	31.619	0.001	0.001	0.000	0.000	0.000	0.000
86	A	336	GLY	0	0.054	0.016	33.978	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	337	ALA	0	-0.008	-0.003	35.828	0.001	0.001	0.000	0.000	0.000	0.000
88	A	338	ILE	0	0.008	0.014	33.325	0.001	0.001	0.000	0.000	0.000	0.000
89	A	339	LYS	1	0.816	0.886	37.223	0.051	0.051	0.000	0.000	0.000	0.000
90	A	340	LEU	0	0.016	0.016	36.930	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	341	ASP	-1	-0.824	-0.912	40.581	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	342	ASP	-1	-0.829	-0.908	43.642	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	343	LYS	1	0.853	0.916	46.035	0.055	0.055	0.000	0.000	0.000	0.000
94	A	344	ASP	-1	-0.786	-0.860	40.523	-0.077	-0.077	0.000	0.000	0.000	0.000
95	A	345	PRO	0	0.022	0.011	44.198	0.002	0.002	0.000	0.000	0.000	0.000
96	A	346	GLN	0	-0.032	-0.022	38.756	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	347	PHE	0	-0.032	0.000	41.000	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	348	LYS	1	0.868	0.900	41.393	0.057	0.057	0.000	0.000	0.000	0.000
99	A	349	ASP	-1	-0.815	-0.907	39.456	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	350	ASN	0	-0.006	-0.011	36.991	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	351	VAL	0	0.003	0.008	36.679	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	352	ILE	0	-0.023	-0.002	37.560	0.002	0.002	0.000	0.000	0.000	0.000
103	A	353	LEU	0	-0.019	0.003	31.911	0.000	0.000	0.000	0.000	0.000	0.000
104	A	354	LEU	0	0.001	-0.019	32.890	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	355	ASN	0	0.007	-0.013	33.062	0.002	0.002	0.000	0.000	0.000	0.000
106	A	356	LYS	1	0.836	0.924	30.373	0.063	0.063	0.000	0.000	0.000	0.000
107	A	357	HIS	0	0.016	0.006	27.935	0.004	0.004	0.000	0.000	0.000	0.000
108	A	358	ILE	0	0.024	0.010	29.428	0.003	0.003	0.000	0.000	0.000	0.000
109	A	359	ASP	-1	-0.741	-0.843	30.229	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	360	ALA	0	0.013	0.021	28.925	0.007	0.007	0.000	0.000	0.000	0.000
111	A	361	TYR	0	-0.015	-0.028	26.292	0.008	0.008	0.000	0.000	0.000	0.000
112	A	362	LYS	1	0.812	0.895	28.077	0.005	0.005	0.000	0.000	0.000	0.000
113	A	363	THR	0	-0.056	-0.025	30.950	0.001	0.001	0.000	0.000	0.000	0.000
114	A	364	PHE	0	-0.047	-0.005	24.358	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	365	PRO	0	0.007	0.019	28.130	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)