FMO DATABASE

FMODB ID: 5JYKZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-809210.928837
FMO2-HF: Nuclear repulsion	763522.548442
FMO2-HF: Total energy	-45688.380395
FMO2-MP2: Total energy	-45815.986459

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.
-2.185	-0.749	-0.022	-0.6	-0.813	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 : 0.002 / q_NPA : -0.011

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	0.877	0.957	3.816	-0.214	1.138	-0.021	-0.595	-0.736	0.002
4	A	219	ALA	0	0.071	0.013	6.251	0.078	0.078	0.000	0.000	0.000	0.000
5	A	220	ASP	-1	-0.819	-0.910	8.497	0.741	0.741	0.000	0.000	0.000	0.000
6	A	221	GLU	-1	-0.868	-0.968	8.106	-0.122	-0.122	0.000	0.000	0.000	0.000
7	A	222	MET	0	-0.057	-0.037	4.412	-0.208	-0.124	-0.001	-0.005	-0.077	0.000
8	A	223	ALA	0	0.035	0.012	9.223	0.001	0.001	0.000	0.000	0.000	0.000
9	A	224	HIS	0	0.015	0.021	12.752	-0.124	-0.124	0.000	0.000	0.000	0.000
10	A	225	ARG	1	0.909	0.990	8.216	-1.265	-1.265	0.000	0.000	0.000	0.000
11	A	226	ARG	1	0.938	0.936	14.036	-0.340	-0.340	0.000	0.000	0.000	0.000
12	A	227	TYR	0	0.105	0.041	15.709	0.091	0.091	0.000	0.000	0.000	0.000
13	A	228	CYS	0	0.012	0.004	17.036	0.056	0.056	0.000	0.000	0.000	0.000
14	A	229	LYS	1	0.888	0.929	12.626	-0.694	-0.694	0.000	0.000	0.000	0.000
15	A	230	ARG	1	0.851	0.972	12.185	-0.461	-0.461	0.000	0.000	0.000	0.000
16	A	231	THR	0	0.016	0.010	8.593	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	232	ILE	0	0.035	0.020	11.400	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	233	PRO	0	0.003	0.006	8.759	0.244	0.244	0.000	0.000	0.000	0.000
19	A	234	PRO	0	0.051	0.018	8.563	-0.317	-0.317	0.000	0.000	0.000	0.000
20	A	235	ASN	0	-0.078	-0.036	11.654	-0.092	-0.092	0.000	0.000	0.000	0.000
21	A	236	TYR	0	0.022	-0.013	12.661	0.004	0.004	0.000	0.000	0.000	0.000
22	A	237	ARG	1	0.964	1.025	15.288	-0.524	-0.524	0.000	0.000	0.000	0.000
23	A	238	VAL	0	0.015	0.011	17.658	0.054	0.054	0.000	0.000	0.000	0.000
24	A	239	ASP	-1	-0.781	-0.898	19.045	0.558	0.558	0.000	0.000	0.000	0.000
25	A	240	GLN	0	-0.109	-0.041	17.234	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	241	VAL	0	-0.081	-0.039	14.272	0.057	0.057	0.000	0.000	0.000	0.000
27	A	242	PHE	0	-0.084	-0.063	15.062	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	243	GLY	0	0.022	0.036	19.821	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	244	PRO	0	0.020	0.007	22.900	0.029	0.029	0.000	0.000	0.000	0.000
30	A	245	ARG	1	0.885	0.952	22.450	-0.504	-0.504	0.000	0.000	0.000	0.000
31	A	246	THR	0	-0.031	-0.025	26.834	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	247	LYS	1	0.978	0.978	29.946	-0.257	-0.257	0.000	0.000	0.000	0.000
33	A	248	GLY	0	-0.043	-0.009	32.741	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	249	LYS	1	0.883	0.945	30.798	-0.254	-0.254	0.000	0.000	0.000	0.000
35	A	250	GLU	-1	-0.907	-0.959	26.062	0.341	0.341	0.000	0.000	0.000	0.000
36	A	251	GLY	0	0.016	0.000	24.359	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	252	ASN	0	-0.054	-0.012	25.329	0.021	0.021	0.000	0.000	0.000	0.000
38	A	253	PHE	0	0.000	0.002	23.422	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	254	GLY	0	0.036	-0.007	24.398	0.047	0.047	0.000	0.000	0.000	0.000
40	A	255	ASP	-1	-0.706	-0.790	25.758	0.379	0.379	0.000	0.000	0.000	0.000
41	A	256	ASP	-1	-0.857	-0.945	26.073	0.368	0.368	0.000	0.000	0.000	0.000
42	A	257	LYS	1	0.928	0.995	24.698	-0.389	-0.389	0.000	0.000	0.000	0.000
43	A	258	MET	0	0.003	0.008	21.928	0.045	0.045	0.000	0.000	0.000	0.000
44	A	259	ASN	0	-0.011	-0.017	21.257	0.093	0.093	0.000	0.000	0.000	0.000
45	A	260	GLU	-1	-1.007	-1.031	21.083	0.462	0.462	0.000	0.000	0.000	0.000
46	A	261	GLU	-1	-0.927	-0.992	20.253	0.557	0.557	0.000	0.000	0.000	0.000
47	A	262	GLY	0	0.017	0.014	17.103	0.097	0.097	0.000	0.000	0.000	0.000
48	A	263	ILE	0	-0.025	-0.038	11.864	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	264	LYS	1	0.863	0.938	15.549	-0.895	-0.895	0.000	0.000	0.000	0.000
50	A	265	ASP	-1	-0.732	-0.827	17.851	0.427	0.427	0.000	0.000	0.000	0.000
51	A	266	GLY	0	0.017	-0.008	20.205	0.037	0.037	0.000	0.000	0.000	0.000
52	A	267	ARG	1	0.713	0.789	21.773	-0.436	-0.436	0.000	0.000	0.000	0.000
53	A	268	VAL	0	-0.009	-0.004	17.595	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	269	THR	0	-0.006	-0.006	18.092	0.061	0.061	0.000	0.000	0.000	0.000
55	A	270	ALA	0	0.004	0.018	19.283	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	271	MET	0	0.070	0.014	22.164	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	272	LEU	0	-0.047	-0.013	15.711	0.000	0.000	0.000	0.000	0.000	0.000
58	A	273	ASN	0	-0.059	-0.018	19.629	0.015	0.015	0.000	0.000	0.000	0.000
59	A	274	LEU	0	-0.008	-0.003	21.576	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	275	VAL	0	-0.056	0.002	18.762	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	276	PRO	0	-0.026	0.010	20.875	0.010	0.010	0.000	0.000	0.000	0.000
62	A	277	SER	0	0.076	0.022	18.047	0.052	0.052	0.000	0.000	0.000	0.000
63	A	278	SER	0	0.018	-0.022	15.214	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	279	HIS	0	0.041	0.021	17.807	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	280	ALA	0	0.007	0.036	21.155	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	281	CYS	0	0.007	0.006	21.190	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	282	LEU	0	-0.056	-0.008	21.790	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	283	PHE	0	-0.036	-0.045	22.775	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	284	GLY	0	0.021	0.026	25.910	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	285	SER	0	-0.066	-0.051	26.000	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	286	ARG	1	0.920	0.981	28.548	-0.192	-0.192	0.000	0.000	0.000	0.000
72	A	287	VAL	0	0.039	0.012	27.463	0.012	0.012	0.000	0.000	0.000	0.000
73	A	288	THR	0	-0.081	-0.056	29.926	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	289	PRO	0	0.000	-0.001	29.603	0.014	0.014	0.000	0.000	0.000	0.000
75	A	290	LYS	1	0.946	0.959	31.022	-0.180	-0.180	0.000	0.000	0.000	0.000
76	A	291	LEU	0	0.035	0.015	31.762	0.012	0.012	0.000	0.000	0.000	0.000
77	A	292	GLN	0	-0.023	-0.003	33.098	0.000	0.000	0.000	0.000	0.000	0.000
78	A	293	LEU	0	0.043	0.005	33.905	0.001	0.001	0.000	0.000	0.000	0.000
79	A	294	ASP	-1	-0.858	-0.878	31.518	0.186	0.186	0.000	0.000	0.000	0.000
80	A	295	GLY	0	0.066	0.024	29.567	0.008	0.008	0.000	0.000	0.000	0.000
81	A	296	LEU	0	-0.026	-0.013	26.693	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	297	HIS	1	0.790	0.873	27.782	-0.192	-0.192	0.000	0.000	0.000	0.000
83	A	298	LEU	0	0.016	0.013	24.413	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	299	ARG	1	0.906	0.971	26.278	-0.196	-0.196	0.000	0.000	0.000	0.000
85	A	300	PHE	0	0.026	0.004	23.081	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	301	GLU	-1	-0.896	-0.954	27.097	0.229	0.229	0.000	0.000	0.000	0.000
87	A	302	PHE	0	0.032	-0.004	25.919	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	303	THR	0	-0.014	-0.002	27.905	0.007	0.007	0.000	0.000	0.000	0.000
89	A	304	THR	0	-0.003	-0.014	25.695	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	305	VAL	0	-0.025	-0.009	28.850	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	306	VAL	0	0.008	0.014	29.398	0.004	0.004	0.000	0.000	0.000	0.000
92	A	307	PRO	0	-0.003	0.005	32.058	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	308	CYS	0	0.053	-0.016	34.996	0.003	0.003	0.000	0.000	0.000	0.000
94	A	309	ASP	-1	-0.963	-0.970	36.565	0.163	0.163	0.000	0.000	0.000	0.000
95	A	310	ASP	-1	-0.868	-0.935	30.796	0.252	0.252	0.000	0.000	0.000	0.000
96	A	311	PRO	0	-0.004	-0.005	31.054	0.003	0.003	0.000	0.000	0.000	0.000
97	A	312	GLN	0	-0.024	-0.022	27.496	0.018	0.018	0.000	0.000	0.000	0.000
98	A	313	PHE	0	-0.011	0.019	30.772	0.016	0.016	0.000	0.000	0.000	0.000
99	A	314	ASP	-1	-0.856	-0.931	32.873	0.202	0.202	0.000	0.000	0.000	0.000
100	A	315	ASN	0	-0.058	-0.034	28.074	0.027	0.027	0.000	0.000	0.000	0.000
101	A	316	TYR	0	0.054	0.010	25.296	0.033	0.033	0.000	0.000	0.000	0.000
102	A	317	VAL	0	0.017	0.020	29.583	0.014	0.014	0.000	0.000	0.000	0.000
103	A	318	LYS	1	0.917	0.964	31.670	-0.261	-0.261	0.000	0.000	0.000	0.000
104	A	319	ILE	0	-0.032	-0.023	25.709	0.007	0.007	0.000	0.000	0.000	0.000
105	A	320	CYS	0	-0.043	-0.037	29.157	0.014	0.014	0.000	0.000	0.000	0.000
106	A	321	ASP	-1	-0.962	-0.962	30.031	0.234	0.234	0.000	0.000	0.000	0.000
107	A	322	GLN	0	-0.022	-0.015	29.839	0.002	0.002	0.000	0.000	0.000	0.000
108	A	323	CYS	0	-0.047	-0.010	26.888	0.022	0.022	0.000	0.000	0.000	0.000
109	A	324	VAL	0	-0.015	-0.002	29.029	0.013	0.013	0.000	0.000	0.000	0.000
110	A	325	ASP	-1	-0.891	-0.943	30.460	0.261	0.261	0.000	0.000	0.000	0.000

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