FMO DATABASE

FMODB ID: MN87Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-850350.904721
FMO2-HF: Nuclear repulsion	805325.306999
FMO2-HF: Total energy	-45025.597722
FMO2-MP2: Total energy	-45158.649563

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.
-2.506	-0.757	-0.005	-0.898	-0.845	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 : 0.022 / q_NPA : 0.005

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	0.021	0.018	3.852	-1.899	-0.128	-0.004	-0.852	-0.915	0.004
4	A	254	GLU	-1	-0.869	-0.937	4.405	-0.747	-0.769	-0.001	-0.046	0.070	0.000
5	A	255	ALA	0	-0.012	-0.004	6.782	0.286	0.286	0.000	0.000	0.000	0.000
6	A	256	SER	0	-0.006	-0.017	5.988	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	257	LYS	1	1.002	1.005	5.919	-0.394	-0.394	0.000	0.000	0.000	0.000
8	A	258	LYS	1	0.915	0.975	9.905	0.160	0.160	0.000	0.000	0.000	0.000
9	A	259	PRO	0	0.062	0.024	13.012	0.009	0.009	0.000	0.000	0.000	0.000
10	A	260	ARG	1	0.972	0.987	15.380	0.080	0.080	0.000	0.000	0.000	0.000
11	A	261	GLN	0	0.108	0.042	16.188	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	262	LYS	1	0.880	0.935	17.565	0.079	0.079	0.000	0.000	0.000	0.000
13	A	263	ARG	1	0.789	0.931	11.677	0.085	0.085	0.000	0.000	0.000	0.000
14	A	264	THR	0	0.004	0.001	15.388	0.015	0.015	0.000	0.000	0.000	0.000
15	A	265	ALA	0	0.035	0.007	15.315	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	266	THR	0	-0.006	0.007	14.469	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	267	LYN	0	0.073	0.028	15.756	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	268	GLN	0	-0.062	-0.021	10.907	-0.096	-0.096	0.000	0.000	0.000	0.000
19	A	269	TYR	0	-0.012	-0.014	8.978	-0.054	-0.054	0.000	0.000	0.000	0.000
20	A	270	ASN	0	0.069	0.067	12.397	0.055	0.055	0.000	0.000	0.000	0.000
21	A	271	VAL	0	0.064	0.006	14.830	0.007	0.007	0.000	0.000	0.000	0.000
22	A	272	THR	0	-0.040	-0.008	14.997	0.018	0.018	0.000	0.000	0.000	0.000
23	A	273	GLN	0	-0.004	-0.012	9.120	0.004	0.004	0.000	0.000	0.000	0.000
24	A	274	ALA	0	-0.048	0.013	11.815	0.027	0.027	0.000	0.000	0.000	0.000
25	A	275	PHE	0	-0.052	-0.056	13.675	0.018	0.018	0.000	0.000	0.000	0.000
26	A	276	GLY	0	0.050	0.045	15.523	0.012	0.012	0.000	0.000	0.000	0.000
27	A	277	ARG	1	0.954	0.963	16.785	0.113	0.113	0.000	0.000	0.000	0.000
28	A	278	ARG	1	0.833	0.919	19.485	0.115	0.115	0.000	0.000	0.000	0.000
29	A	279	GLY	0	-0.013	-0.010	23.013	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	280	PRO	0	-0.007	0.003	25.615	0.001	0.001	0.000	0.000	0.000	0.000
31	A	281	GLU	-1	-0.903	-0.946	25.835	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	282	GLN	0	0.029	0.014	26.923	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	283	THR	0	-0.056	-0.021	23.089	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	284	GLN	0	-0.006	-0.006	21.507	0.000	0.000	0.000	0.000	0.000	0.000
35	A	285	GLY	0	0.008	0.014	22.415	0.003	0.003	0.000	0.000	0.000	0.000
36	A	286	ASN	0	-0.009	-0.030	24.124	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	287	PHE	0	0.017	0.021	25.693	0.000	0.000	0.000	0.000	0.000	0.000
38	A	288	GLY	0	-0.002	-0.012	24.456	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	289	ASP	-1	-0.829	-0.905	25.694	-0.094	-0.094	0.000	0.000	0.000	0.000
40	A	290	GLN	0	0.020	-0.005	23.619	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	291	ASP	-1	-0.885	-0.939	22.639	-0.119	-0.119	0.000	0.000	0.000	0.000
42	A	292	LEU	0	0.006	0.027	22.801	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	293	ILE	0	-0.057	-0.034	18.966	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	294	ARG	1	0.911	0.967	18.197	0.146	0.146	0.000	0.000	0.000	0.000
45	A	295	GLN	0	0.021	-0.039	18.219	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	296	GLY	0	-0.020	-0.002	19.405	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	297	THR	0	-0.007	-0.030	19.549	0.020	0.020	0.000	0.000	0.000	0.000
48	A	298	ASP	-1	-0.889	-0.934	18.825	-0.222	-0.222	0.000	0.000	0.000	0.000
49	A	299	TYR	0	-0.009	-0.005	21.962	0.012	0.012	0.000	0.000	0.000	0.000
50	A	300	LYS	1	0.970	0.984	24.608	0.083	0.083	0.000	0.000	0.000	0.000
51	A	301	HIS	0	-0.011	-0.007	27.984	0.006	0.006	0.000	0.000	0.000	0.000
52	A	302	TRP	0	0.068	0.030	24.212	0.005	0.005	0.000	0.000	0.000	0.000
53	A	303	PRO	0	-0.020	-0.010	27.316	0.005	0.005	0.000	0.000	0.000	0.000
54	A	304	GLN	0	0.030	0.006	29.421	0.006	0.006	0.000	0.000	0.000	0.000
55	A	305	ILE	0	-0.008	0.027	27.586	0.003	0.003	0.000	0.000	0.000	0.000
56	A	306	ALA	0	-0.003	-0.034	27.043	0.004	0.004	0.000	0.000	0.000	0.000
57	A	307	GLN	0	-0.019	0.009	28.706	0.001	0.001	0.000	0.000	0.000	0.000
58	A	308	PHE	0	0.015	0.000	31.396	0.005	0.005	0.000	0.000	0.000	0.000
59	A	309	ALA	0	-0.068	-0.030	27.658	0.002	0.002	0.000	0.000	0.000	0.000
60	A	310	PRO	0	0.000	0.018	29.058	0.002	0.002	0.000	0.000	0.000	0.000
61	A	311	SER	0	0.032	0.010	28.970	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	312	ALA	0	0.020	-0.022	27.761	0.002	0.002	0.000	0.000	0.000	0.000
63	A	313	SER	0	-0.014	-0.005	29.395	0.003	0.003	0.000	0.000	0.000	0.000
64	A	314	ALA	0	0.089	0.036	33.167	0.002	0.002	0.000	0.000	0.000	0.000
65	A	315	PHE	0	-0.044	0.001	27.830	0.001	0.001	0.000	0.000	0.000	0.000
66	A	316	PHE	0	0.030	0.003	28.394	0.001	0.001	0.000	0.000	0.000	0.000
67	A	317	GLY	0	-0.007	0.021	33.329	0.002	0.002	0.000	0.000	0.000	0.000
68	A	318	MET	0	-0.059	-0.036	34.233	0.001	0.001	0.000	0.000	0.000	0.000
69	A	319	SER	0	-0.081	-0.040	32.560	0.000	0.000	0.000	0.000	0.000	0.000
70	A	320	ARG	1	0.917	0.949	35.211	0.032	0.032	0.000	0.000	0.000	0.000
71	A	321	ILE	0	-0.021	-0.002	31.696	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	322	GLY	0	0.049	0.021	32.263	0.002	0.002	0.000	0.000	0.000	0.000
73	A	323	MET	0	-0.054	-0.023	28.931	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	324	GLU	-1	-0.916	-0.943	29.328	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	325	VAL	0	-0.010	-0.022	28.759	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	326	THR	0	-0.008	0.003	26.067	0.000	0.000	0.000	0.000	0.000	0.000
77	A	327	PRO	0	0.033	0.002	25.964	0.002	0.002	0.000	0.000	0.000	0.000
78	A	328	SER	0	-0.017	-0.008	22.539	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	329	GLY	0	0.035	0.021	22.253	0.000	0.000	0.000	0.000	0.000	0.000
80	A	330	THR	0	-0.017	-0.001	24.110	0.001	0.001	0.000	0.000	0.000	0.000
81	A	331	TRP	0	-0.036	-0.012	20.784	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	332	LEU	0	-0.005	-0.005	25.734	0.003	0.003	0.000	0.000	0.000	0.000
83	A	333	THR	0	-0.050	-0.013	27.122	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	334	TYR	0	0.000	-0.028	24.901	0.000	0.000	0.000	0.000	0.000	0.000
85	A	335	HIS	0	0.009	0.008	30.934	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	336	GLY	0	0.068	0.021	33.300	0.002	0.002	0.000	0.000	0.000	0.000
87	A	337	ALA	0	0.012	0.008	35.473	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	338	ILE	0	0.017	0.024	33.047	0.002	0.002	0.000	0.000	0.000	0.000
89	A	339	LYS	1	0.949	0.968	37.232	0.032	0.032	0.000	0.000	0.000	0.000
90	A	340	LEU	0	0.003	0.000	36.718	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	341	ASP	-1	-0.867	-0.939	40.495	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	342	ASP	-1	-0.953	-0.968	43.234	-0.035	-0.035	0.000	0.000	0.000	0.000
93	A	343	LYS	1	0.879	0.928	45.813	0.030	0.030	0.000	0.000	0.000	0.000
94	A	344	ASP	-1	-0.809	-0.888	40.982	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	345	PRO	0	-0.053	-0.030	44.343	0.000	0.000	0.000	0.000	0.000	0.000
96	A	346	GLN	0	-0.035	-0.033	37.957	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	347	PHE	0	0.000	0.012	40.499	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	348	LYS	1	0.954	0.962	40.932	0.035	0.035	0.000	0.000	0.000	0.000
99	A	349	ASP	-1	-0.857	-0.931	38.701	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	350	ASN	0	0.032	0.025	36.794	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	351	VAL	0	-0.029	-0.013	36.364	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	352	ILE	0	-0.013	0.001	36.686	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	353	LEU	0	0.024	0.028	31.570	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	354	LEU	0	-0.018	-0.017	31.695	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	355	ASN	0	-0.015	-0.022	32.825	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	356	LYS	1	0.864	0.935	30.112	0.076	0.076	0.000	0.000	0.000	0.000
107	A	357	HIS	0	0.006	-0.016	28.071	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	358	ILE	0	-0.005	0.000	29.159	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	359	ASP	-1	-0.821	-0.905	29.803	-0.059	-0.059	0.000	0.000	0.000	0.000
110	A	360	ALA	0	-0.006	0.006	28.300	0.001	0.001	0.000	0.000	0.000	0.000
111	A	361	TYR	0	0.006	-0.026	25.767	0.001	0.001	0.000	0.000	0.000	0.000
112	A	362	LYS	1	0.894	0.946	27.494	0.056	0.056	0.000	0.000	0.000	0.000
113	A	363	THR	0	-0.037	-0.009	30.769	0.002	0.002	0.000	0.000	0.000	0.000
114	A	364	PHE	0	-0.044	-0.005	23.786	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	365	PRO	0	0.000	0.018	27.660	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:251:SER)