FMO DATABASE

FMODB ID: YV1L2

Calculation Name: 2CA1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CA1

Chain ID: A

ChEMBL ID:

UniProt ID: P69596

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:

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	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-807898.621173
FMO2-HF: Nuclear repulsion	762209.267509
FMO2-HF: Total energy	-45689.353664
FMO2-MP2: Total energy	-45816.843203

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:216:HIS)

Summations of interaction energy for fragment #1(A:216:HIS)

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.
-2.005	-0.552	-0.022	-0.65	-0.78	0.002

Interaction energy analysis for fragmet #1(A:216:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.013

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	218	LYS	1	0.903	0.965	3.816	-0.265	1.188	-0.022	-0.650	-0.780	0.002
4	A	219	ALA	0	0.063	0.010	6.187	0.123	0.123	0.000	0.000	0.000	0.000
5	A	220	ASP	-1	-0.826	-0.919	8.512	0.864	0.864	0.000	0.000	0.000	0.000
6	A	221	GLU	-1	-0.871	-0.948	7.624	0.063	0.063	0.000	0.000	0.000	0.000
7	A	222	MET	0	-0.057	-0.028	4.928	-0.146	-0.146	0.000	0.000	0.000	0.000
8	A	223	ALA	0	0.036	0.013	9.230	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	224	HIS	0	0.023	0.009	12.759	-0.150	-0.150	0.000	0.000	0.000	0.000
10	A	225	ARG	1	0.872	0.971	8.822	-1.428	-1.428	0.000	0.000	0.000	0.000
11	A	226	ARG	1	0.964	0.957	14.036	-0.389	-0.389	0.000	0.000	0.000	0.000
12	A	227	TYR	0	0.098	0.047	15.708	0.100	0.100	0.000	0.000	0.000	0.000
13	A	228	CYS	0	0.004	-0.002	17.034	0.056	0.056	0.000	0.000	0.000	0.000
14	A	229	LYS	1	0.912	0.939	12.766	-0.725	-0.725	0.000	0.000	0.000	0.000
15	A	230	ARG	1	0.849	0.970	12.180	-0.487	-0.487	0.000	0.000	0.000	0.000
16	A	231	THR	0	0.037	0.014	9.036	0.041	0.041	0.000	0.000	0.000	0.000
17	A	232	ILE	0	0.017	0.011	11.401	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	233	PRO	0	-0.007	0.002	8.734	0.220	0.220	0.000	0.000	0.000	0.000
19	A	234	PRO	0	0.044	0.016	8.543	-0.316	-0.316	0.000	0.000	0.000	0.000
20	A	235	ASN	0	-0.068	-0.030	11.658	-0.085	-0.085	0.000	0.000	0.000	0.000
21	A	236	TYR	0	0.034	-0.003	12.872	0.003	0.003	0.000	0.000	0.000	0.000
22	A	237	ARG	1	0.874	0.959	15.295	-0.500	-0.500	0.000	0.000	0.000	0.000
23	A	238	VAL	0	0.023	0.010	17.663	0.055	0.055	0.000	0.000	0.000	0.000
24	A	239	ASP	-1	-0.792	-0.889	19.047	0.548	0.548	0.000	0.000	0.000	0.000
25	A	240	GLN	0	-0.108	-0.039	17.225	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	241	VAL	0	-0.069	-0.039	14.232	0.061	0.061	0.000	0.000	0.000	0.000
27	A	242	PHE	0	-0.066	-0.052	15.393	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	243	GLY	0	0.036	0.045	19.823	-0.049	-0.049	0.000	0.000	0.000	0.000
29	A	244	PRO	0	0.022	0.011	22.904	0.029	0.029	0.000	0.000	0.000	0.000
30	A	245	ARG	1	0.874	0.937	22.436	-0.509	-0.509	0.000	0.000	0.000	0.000
31	A	246	THR	0	-0.040	-0.031	26.835	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	247	LYS	1	0.900	0.909	29.946	-0.252	-0.252	0.000	0.000	0.000	0.000
33	A	248	GLY	0	-0.055	-0.015	32.739	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	249	LYS	1	0.872	0.935	30.905	-0.257	-0.257	0.000	0.000	0.000	0.000
35	A	250	GLU	-1	-0.894	-0.947	26.034	0.361	0.361	0.000	0.000	0.000	0.000
36	A	251	GLY	0	0.011	0.001	24.354	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	252	ASN	0	-0.061	-0.014	25.327	0.016	0.016	0.000	0.000	0.000	0.000
38	A	253	PHE	0	0.016	0.009	23.643	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	254	GLY	0	0.039	0.000	24.395	0.046	0.046	0.000	0.000	0.000	0.000
40	A	255	ASP	-1	-0.720	-0.816	25.755	0.365	0.365	0.000	0.000	0.000	0.000
41	A	256	ASP	-1	-0.864	-0.949	26.073	0.363	0.363	0.000	0.000	0.000	0.000
42	A	257	LYS	1	0.816	0.905	24.198	-0.401	-0.401	0.000	0.000	0.000	0.000
43	A	258	MET	0	0.015	0.021	21.956	0.046	0.046	0.000	0.000	0.000	0.000
44	A	259	ASN	0	-0.057	-0.049	21.257	0.090	0.090	0.000	0.000	0.000	0.000
45	A	260	GLU	-1	-0.886	-0.937	21.086	0.468	0.468	0.000	0.000	0.000	0.000
46	A	261	GLU	-1	-0.864	-0.947	20.258	0.520	0.520	0.000	0.000	0.000	0.000
47	A	262	GLY	0	0.015	0.015	17.104	0.091	0.091	0.000	0.000	0.000	0.000
48	A	263	ILE	0	-0.030	-0.037	11.698	-0.047	-0.047	0.000	0.000	0.000	0.000
49	A	264	LYS	1	0.856	0.930	15.722	-0.817	-0.817	0.000	0.000	0.000	0.000
50	A	265	ASP	-1	-0.710	-0.815	17.849	0.395	0.395	0.000	0.000	0.000	0.000
51	A	266	GLY	0	0.001	-0.007	20.199	0.036	0.036	0.000	0.000	0.000	0.000
52	A	267	ARG	1	0.724	0.799	21.766	-0.412	-0.412	0.000	0.000	0.000	0.000
53	A	268	VAL	0	-0.001	-0.004	17.629	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	269	THR	0	0.000	-0.005	17.714	0.057	0.057	0.000	0.000	0.000	0.000
55	A	270	ALA	0	0.037	0.037	19.272	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	271	MET	0	0.048	0.013	22.144	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	272	LEU	0	-0.040	-0.014	15.589	0.004	0.004	0.000	0.000	0.000	0.000
58	A	273	ASN	0	-0.072	-0.033	19.617	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	274	LEU	0	-0.004	0.003	21.561	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	275	VAL	0	-0.059	0.000	18.812	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	276	PRO	0	-0.010	0.016	20.875	0.010	0.010	0.000	0.000	0.000	0.000
62	A	277	SER	0	0.067	0.019	17.942	0.055	0.055	0.000	0.000	0.000	0.000
63	A	278	SER	0	0.018	-0.018	15.325	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	279	HIS	0	0.039	0.018	17.491	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	280	ALA	0	0.010	0.034	21.239	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	281	CYS	0	0.009	0.007	21.172	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	282	LEU	0	-0.078	-0.023	21.438	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	283	PHE	0	-0.021	-0.045	22.841	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	284	GLY	0	0.021	0.022	26.001	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	285	SER	0	-0.056	-0.032	26.305	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	286	ARG	1	0.893	0.944	28.575	-0.203	-0.203	0.000	0.000	0.000	0.000
72	A	287	VAL	0	0.024	0.007	27.472	0.013	0.013	0.000	0.000	0.000	0.000
73	A	288	THR	0	-0.052	-0.037	30.027	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	289	PRO	0	0.001	0.004	29.611	0.013	0.013	0.000	0.000	0.000	0.000
75	A	290	LYS	1	0.943	0.955	31.125	-0.187	-0.187	0.000	0.000	0.000	0.000
76	A	291	LEU	0	0.034	0.016	31.884	0.013	0.013	0.000	0.000	0.000	0.000
77	A	292	GLN	0	-0.007	0.011	33.192	0.002	0.002	0.000	0.000	0.000	0.000
78	A	293	LEU	0	0.056	0.011	34.005	0.002	0.002	0.000	0.000	0.000	0.000
79	A	294	ASP	-1	-0.858	-0.897	30.999	0.206	0.206	0.000	0.000	0.000	0.000
80	A	295	GLY	0	0.038	0.016	29.667	0.010	0.010	0.000	0.000	0.000	0.000
81	A	296	LEU	0	-0.044	-0.019	27.193	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	297	HIS	1	0.778	0.866	27.885	-0.202	-0.202	0.000	0.000	0.000	0.000
83	A	298	LEU	0	0.027	0.019	24.744	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	299	ARG	1	0.836	0.913	26.383	-0.205	-0.205	0.000	0.000	0.000	0.000
85	A	300	PHE	0	0.026	0.004	23.617	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	301	GLU	-1	-0.789	-0.866	27.152	0.234	0.234	0.000	0.000	0.000	0.000
87	A	302	PHE	0	0.037	0.007	25.916	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	303	THR	0	-0.034	-0.012	27.905	0.003	0.003	0.000	0.000	0.000	0.000
89	A	304	THR	0	-0.006	-0.014	25.706	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	305	VAL	0	-0.019	-0.009	28.850	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	306	VAL	0	0.010	0.012	29.318	0.003	0.003	0.000	0.000	0.000	0.000
92	A	307	PRO	0	-0.012	0.005	32.043	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	308	CYS	0	0.031	-0.015	34.982	0.003	0.003	0.000	0.000	0.000	0.000
94	A	309	ASP	-1	-0.928	-0.957	37.039	0.154	0.154	0.000	0.000	0.000	0.000
95	A	310	ASP	-1	-0.856	-0.929	30.878	0.239	0.239	0.000	0.000	0.000	0.000
96	A	311	PRO	0	0.006	-0.004	31.073	0.002	0.002	0.000	0.000	0.000	0.000
97	A	312	GLN	0	-0.055	-0.034	27.615	0.021	0.021	0.000	0.000	0.000	0.000
98	A	313	PHE	0	-0.013	0.010	30.758	0.016	0.016	0.000	0.000	0.000	0.000
99	A	314	ASP	-1	-0.850	-0.927	32.861	0.192	0.192	0.000	0.000	0.000	0.000
100	A	315	ASN	0	-0.057	-0.034	28.055	0.026	0.026	0.000	0.000	0.000	0.000
101	A	316	TYR	0	0.031	0.006	25.277	0.031	0.031	0.000	0.000	0.000	0.000
102	A	317	VAL	0	0.018	0.019	29.572	0.014	0.014	0.000	0.000	0.000	0.000
103	A	318	LYS	1	0.854	0.925	31.935	-0.236	-0.236	0.000	0.000	0.000	0.000
104	A	319	ILE	0	-0.025	-0.014	25.670	0.008	0.008	0.000	0.000	0.000	0.000
105	A	320	CYS	0	-0.018	-0.023	29.147	0.015	0.015	0.000	0.000	0.000	0.000
106	A	321	ASP	-1	-0.886	-0.928	30.023	0.232	0.232	0.000	0.000	0.000	0.000
107	A	322	GLN	0	-0.017	-0.008	29.733	0.004	0.004	0.000	0.000	0.000	0.000
108	A	323	CYS	0	-0.067	-0.015	26.971	0.019	0.019	0.000	0.000	0.000	0.000
109	A	324	VAL	0	-0.043	-0.024	29.024	0.014	0.014	0.000	0.000	0.000	0.000
110	A	325	ASP	-1	-0.775	-0.850	30.455	0.239	0.239	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:216:HIS)