FMO DATABASE

FMODB ID: N946Q

Calculation Name: 5A15-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5A15

Chain ID: A

ChEMBL ID:

UniProt ID: Q68DU8

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-751626.867321
FMO2-HF: Nuclear repulsion	713099.239975
FMO2-HF: Total energy	-38527.627346
FMO2-MP2: Total energy	-38643.317105

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:23:PHE)

Summations of interaction energy for fragment #1(A:23:PHE)

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.
-22.979	-9.093	11.963	-6.563	-19.289	-0.017

Interaction energy analysis for fragmet #1(A:23:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.024

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	25	GLU	-1	-0.878	-0.949	3.380	-2.671	-0.805	0.035	-0.884	-1.017	0.000
4	A	26	VAL	0	-0.052	-0.028	6.020	0.347	0.347	0.000	0.000	0.000	0.000
5	A	27	VAL	0	-0.012	-0.003	3.280	-0.403	0.118	0.035	-0.110	-0.446	0.000
6	A	28	GLU	-1	-0.847	-0.911	6.067	0.362	0.362	0.000	0.000	0.000	0.000
7	A	29	LEU	0	-0.050	-0.031	6.197	0.186	0.186	0.000	0.000	0.000	0.000
8	A	30	ASN	0	-0.033	-0.033	9.429	-0.110	-0.110	0.000	0.000	0.000	0.000
9	A	31	VAL	0	0.016	-0.003	11.709	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	32	GLY	0	0.042	0.027	13.991	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	33	GLY	0	-0.016	-0.003	15.899	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	34	GLN	0	-0.053	-0.007	17.096	0.009	0.009	0.000	0.000	0.000	0.000
13	A	35	VAL	0	-0.014	-0.011	13.550	0.023	0.023	0.000	0.000	0.000	0.000
14	A	36	TYR	0	-0.041	-0.039	12.379	-0.052	-0.052	0.000	0.000	0.000	0.000
15	A	37	PHE	0	0.040	0.019	10.607	0.072	0.072	0.000	0.000	0.000	0.000
16	A	38	THR	0	-0.031	-0.013	8.297	-0.089	-0.089	0.000	0.000	0.000	0.000
17	A	39	ARG	1	1.005	1.011	7.745	0.292	0.292	0.000	0.000	0.000	0.000
18	A	40	HIS	0	0.018	-0.007	2.722	-3.846	-1.295	1.866	-1.158	-3.259	0.002
19	A	41	SER	0	0.020	-0.004	5.353	0.169	0.231	-0.001	-0.001	-0.061	0.000
20	A	42	THR	0	-0.032	-0.021	8.398	0.037	0.037	0.000	0.000	0.000	0.000
21	A	43	LEU	0	-0.008	-0.003	5.185	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	44	ILE	0	-0.003	0.005	5.633	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	45	SER	0	-0.024	-0.013	8.742	-0.096	-0.096	0.000	0.000	0.000	0.000
24	A	46	ILE	0	-0.019	-0.002	12.351	0.006	0.006	0.000	0.000	0.000	0.000
25	A	47	PRO	0	0.059	0.024	11.823	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	48	HIS	0	0.009	0.003	12.111	0.058	0.058	0.000	0.000	0.000	0.000
27	A	49	SER	0	0.019	0.019	12.105	0.050	0.050	0.000	0.000	0.000	0.000
28	A	50	LEU	0	-0.039	-0.007	10.509	-0.095	-0.095	0.000	0.000	0.000	0.000
29	A	51	LEU	0	0.030	0.003	8.372	-0.120	-0.120	0.000	0.000	0.000	0.000
30	A	52	TRP	0	0.051	0.040	7.108	0.048	0.048	0.000	0.000	0.000	0.000
31	A	53	LYS	1	0.802	0.888	6.630	0.145	0.145	0.000	0.000	0.000	0.000
32	A	54	MET	0	-0.070	-0.014	5.106	-0.341	-0.341	0.000	0.000	0.000	0.000
33	A	55	PHE	0	0.029	0.007	2.746	-7.223	-3.671	5.651	-2.760	-6.443	0.010
34	A	56	SER	0	0.005	0.007	2.993	-1.011	-0.545	1.430	0.414	-2.311	-0.007
35	A	57	PRO	0	-0.027	-0.005	2.667	-4.293	-1.926	0.829	-1.075	-2.122	-0.014
36	A	65	LEU	0	-0.017	-0.015	2.338	-0.559	-0.001	1.163	-0.359	-1.362	-0.001
37	A	66	ALA	0	0.033	0.024	6.723	0.248	0.248	0.000	0.000	0.000	0.000
38	A	67	LYS	1	0.877	0.925	6.093	-1.375	-1.375	0.000	0.000	0.000	0.000
39	A	68	ASP	-1	-0.721	-0.826	9.483	0.396	0.396	0.000	0.000	0.000	0.000
40	A	69	SER	0	-0.001	-0.008	12.711	0.068	0.068	0.000	0.000	0.000	0.000
41	A	70	LYS	1	0.917	0.961	13.830	-0.338	-0.338	0.000	0.000	0.000	0.000
42	A	71	GLY	0	0.002	0.014	10.806	0.065	0.065	0.000	0.000	0.000	0.000
43	A	72	ARG	1	0.820	0.894	8.235	-0.144	-0.144	0.000	0.000	0.000	0.000
44	A	73	PHE	0	0.031	0.001	3.042	-2.596	-0.653	0.955	-0.630	-2.268	-0.007
45	A	74	PHE	0	-0.021	-0.010	6.755	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	75	ILE	0	-0.024	-0.016	7.668	-0.075	-0.075	0.000	0.000	0.000	0.000
47	A	76	ASP	-1	-0.893	-0.939	11.244	0.058	0.058	0.000	0.000	0.000	0.000
48	A	77	ARG	1	0.752	0.833	14.450	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	78	ASP	-1	-0.747	-0.852	16.520	0.048	0.048	0.000	0.000	0.000	0.000
50	A	79	GLY	0	0.057	0.026	17.206	0.000	0.000	0.000	0.000	0.000	0.000
51	A	80	PHE	0	0.015	0.014	18.265	0.004	0.004	0.000	0.000	0.000	0.000
52	A	81	LEU	0	-0.016	-0.026	20.404	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	82	PHE	0	0.012	0.003	11.220	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	83	ARG	1	0.862	0.928	16.879	0.010	0.010	0.000	0.000	0.000	0.000
55	A	84	TYR	0	0.011	-0.007	18.599	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	85	ILE	0	-0.016	0.002	15.266	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	86	LEU	0	-0.026	-0.011	11.913	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	87	ASP	-1	-0.756	-0.849	15.407	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	88	TYR	0	0.003	0.012	18.246	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	89	LEU	0	-0.032	-0.017	12.467	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	90	ARG	1	0.724	0.859	14.656	0.024	0.024	0.000	0.000	0.000	0.000
62	A	91	ASP	-1	-0.798	-0.891	15.541	-0.154	-0.154	0.000	0.000	0.000	0.000
63	A	92	ARG	1	0.837	0.919	15.800	0.303	0.303	0.000	0.000	0.000	0.000
64	A	93	GLN	0	-0.035	-0.017	20.407	0.013	0.013	0.000	0.000	0.000	0.000
65	A	94	VAL	0	-0.007	-0.017	21.745	0.003	0.003	0.000	0.000	0.000	0.000
66	A	95	VAL	0	0.015	0.015	24.045	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	96	LEU	0	-0.040	-0.022	25.430	0.004	0.004	0.000	0.000	0.000	0.000
68	A	97	PRO	0	0.008	-0.003	27.751	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	98	ASP	-1	-0.858	-0.926	30.946	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	99	HIS	0	-0.036	-0.026	34.506	0.003	0.003	0.000	0.000	0.000	0.000
71	A	100	PHE	0	-0.006	0.005	25.560	0.002	0.002	0.000	0.000	0.000	0.000
72	A	101	PRO	0	0.025	0.014	30.761	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	102	GLU	-1	-0.799	-0.887	26.575	0.000	0.000	0.000	0.000	0.000	0.000
74	A	103	LYS	1	0.959	0.979	27.132	0.052	0.052	0.000	0.000	0.000	0.000
75	A	104	GLY	0	0.012	0.009	27.286	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	105	ARG	1	0.792	0.858	23.699	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	106	LEU	0	0.033	0.012	21.279	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	107	LYS	1	0.833	0.916	22.285	0.069	0.069	0.000	0.000	0.000	0.000
79	A	108	ARG	1	0.934	0.960	22.046	0.074	0.074	0.000	0.000	0.000	0.000
80	A	109	GLU	-1	-0.759	-0.858	18.591	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	110	ALA	0	0.007	-0.003	18.191	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	111	GLU	-1	-0.883	-0.938	18.911	-0.113	-0.113	0.000	0.000	0.000	0.000
83	A	112	TYR	0	-0.025	0.002	13.522	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	113	PHE	0	0.037	-0.011	12.083	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	114	GLN	0	-0.022	0.001	14.321	-0.092	-0.092	0.000	0.000	0.000	0.000
86	A	115	LEU	0	0.024	0.012	15.026	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	116	PRO	0	0.051	0.014	18.575	0.022	0.022	0.000	0.000	0.000	0.000
88	A	117	ASP	-1	-0.832	-0.913	21.682	-0.169	-0.169	0.000	0.000	0.000	0.000
89	A	118	LEU	0	0.014	0.021	20.000	0.013	0.013	0.000	0.000	0.000	0.000
90	A	119	VAL	0	0.013	-0.006	21.886	0.015	0.015	0.000	0.000	0.000	0.000
91	A	120	LYS	1	0.856	0.932	24.497	0.158	0.158	0.000	0.000	0.000	0.000
92	A	121	LEU	0	0.010	0.002	24.687	0.008	0.008	0.000	0.000	0.000	0.000
93	A	122	LEU	0	-0.038	-0.003	24.324	0.010	0.010	0.000	0.000	0.000	0.000
94	A	123	THR	0	-0.035	-0.022	28.158	0.008	0.008	0.000	0.000	0.000	0.000
95	A	124	PRO	0	0.001	0.020	30.843	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:PHE)