FMO DATABASE

FMODB ID: N994Q

Calculation Name: 5HXL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HXL

Chain ID: A

ChEMBL ID:

UniProt ID: G4NCW2

Base Structure: X-ray

Registration Date: 2023-06-21

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	123
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-953391.251614
FMO2-HF: Nuclear repulsion	905047.246467
FMO2-HF: Total energy	-48344.005147
FMO2-MP2: Total energy	-48482.629184

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2: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.
-34.064	-32.931	33.523	-14.012	-20.646	-0.061

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.035

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

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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	0	SER	0	0.032	0.007	3.193	-7.441	-3.743	0.326	-1.079	-2.945	0.009
4	A	1	MET	0	-0.065	-0.040	3.716	0.711	0.877	0.014	-0.007	-0.173	0.000
5	A	2	ALA	0	-0.017	0.000	6.378	0.301	0.301	0.000	0.000	0.000	0.000
6	A	3	ALA	0	0.000	0.006	7.697	0.084	0.084	0.000	0.000	0.000	0.000
7	A	4	GLN	0	-0.020	-0.014	6.774	-0.544	-0.544	0.000	0.000	0.000	0.000
8	A	5	GLY	0	0.043	0.037	10.626	0.154	0.154	0.000	0.000	0.000	0.000
9	A	6	PRO	0	-0.070	-0.040	11.832	0.048	0.048	0.000	0.000	0.000	0.000
10	A	7	SER	0	0.005	-0.032	12.062	-0.085	-0.085	0.000	0.000	0.000	0.000
11	A	8	PRO	0	-0.023	0.002	13.662	0.032	0.032	0.000	0.000	0.000	0.000
12	A	9	ILE	0	-0.003	0.012	15.574	0.019	0.019	0.000	0.000	0.000	0.000
13	A	10	PRO	0	0.046	0.044	15.308	0.057	0.057	0.000	0.000	0.000	0.000
14	A	11	THR	0	0.077	0.022	11.820	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	12	ASN	0	-0.027	-0.015	14.094	0.105	0.105	0.000	0.000	0.000	0.000
16	A	13	ARG	1	0.817	0.872	16.442	-0.252	-0.252	0.000	0.000	0.000	0.000
17	A	14	LEU	0	0.028	0.014	11.547	0.015	0.015	0.000	0.000	0.000	0.000
18	A	15	LYS	1	0.962	0.974	12.710	-0.703	-0.703	0.000	0.000	0.000	0.000
19	A	16	GLN	0	-0.015	0.007	13.651	0.000	0.000	0.000	0.000	0.000	0.000
20	A	17	ILE	0	0.007	0.017	16.225	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	18	ALA	0	0.003	-0.003	12.196	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	19	ALA	0	-0.003	0.000	14.273	0.002	0.002	0.000	0.000	0.000	0.000
23	A	20	ASP	-1	-0.914	-0.959	15.565	0.385	0.385	0.000	0.000	0.000	0.000
24	A	21	ALA	0	0.014	0.011	16.301	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	22	CYS	0	-0.066	-0.032	13.910	0.001	0.001	0.000	0.000	0.000	0.000
26	A	23	ASN	0	-0.010	-0.010	16.666	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	24	ASP	-1	-0.910	-0.944	19.607	0.269	0.269	0.000	0.000	0.000	0.000
28	A	25	ALA	0	-0.085	-0.028	18.742	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	26	ILE	0	-0.036	-0.036	16.636	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	27	GLY	0	0.034	0.015	20.231	0.024	0.024	0.000	0.000	0.000	0.000
31	A	28	SER	0	-0.069	-0.039	21.693	0.003	0.003	0.000	0.000	0.000	0.000
32	A	29	ALA	0	-0.050	-0.012	21.459	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.896	-0.950	22.659	0.301	0.301	0.000	0.000	0.000	0.000
34	A	31	PHE	0	0.031	0.011	22.394	0.013	0.013	0.000	0.000	0.000	0.000
35	A	32	TYR	0	-0.003	-0.003	16.898	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	33	ASP	-1	-0.832	-0.929	20.565	0.149	0.149	0.000	0.000	0.000	0.000
37	A	34	HIS	0	0.031	0.010	20.916	0.013	0.013	0.000	0.000	0.000	0.000
38	A	35	ALA	0	-0.029	-0.010	21.982	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	36	LYS	1	0.890	0.947	22.993	-0.199	-0.199	0.000	0.000	0.000	0.000
40	A	37	THR	0	-0.016	-0.003	17.836	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	38	GLU	-1	-0.928	-0.951	18.717	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	39	GLN	0	0.014	-0.014	20.244	0.010	0.010	0.000	0.000	0.000	0.000
43	A	40	TRP	0	0.014	0.011	18.388	0.003	0.003	0.000	0.000	0.000	0.000
44	A	41	ASN	0	0.077	0.033	14.316	0.101	0.101	0.000	0.000	0.000	0.000
45	A	42	HIS	0	-0.012	-0.002	17.132	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	43	GLN	0	-0.012	-0.001	19.680	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	44	ILE	0	0.045	0.028	14.212	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	45	ILE	0	0.015	0.001	14.096	0.008	0.008	0.000	0.000	0.000	0.000
49	A	46	ASN	0	-0.044	-0.028	16.798	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	47	THR	0	-0.034	-0.011	19.240	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	48	ILE	0	0.017	-0.001	13.395	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	49	LEU	0	0.002	0.000	15.990	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	50	LYS	1	0.966	0.983	18.185	-0.085	-0.085	0.000	0.000	0.000	0.000
54	A	51	ALA	0	0.005	0.008	19.284	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	52	VAL	0	0.019	0.001	14.927	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	53	ILE	0	-0.017	-0.003	18.270	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	54	ALA	0	-0.016	-0.002	20.688	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.800	-0.876	20.478	0.191	0.191	0.000	0.000	0.000	0.000
59	A	56	SER	0	-0.069	-0.022	18.633	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	57	GLN	0	-0.064	-0.044	20.662	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	58	PRO	0	-0.004	0.009	24.157	0.020	0.020	0.000	0.000	0.000	0.000
62	A	59	SER	0	0.004	-0.006	26.282	0.005	0.005	0.000	0.000	0.000	0.000
63	A	60	ASP	-1	-0.875	-0.925	29.269	-0.047	-0.047	0.000	0.000	0.000	0.000
64	A	61	SER	0	0.014	-0.007	30.553	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	62	THR	0	-0.084	-0.045	32.459	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	63	THR	0	-0.047	-0.012	26.797	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	64	PRO	0	-0.014	0.007	27.040	0.006	0.006	0.000	0.000	0.000	0.000
68	A	65	PRO	0	0.069	0.017	22.744	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	66	GLN	0	-0.041	-0.020	21.491	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	67	PHE	0	-0.002	0.011	15.747	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	68	LYS	1	0.911	0.968	16.504	0.503	0.503	0.000	0.000	0.000	0.000
72	A	69	PHE	0	0.031	-0.002	13.526	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	70	ALA	0	-0.024	-0.003	10.971	0.008	0.008	0.000	0.000	0.000	0.000
74	A	71	VAL	0	0.026	0.007	11.005	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	72	ASN	0	-0.042	-0.018	8.388	0.031	0.031	0.000	0.000	0.000	0.000
76	A	73	SER	0	0.024	0.002	9.904	0.327	0.327	0.000	0.000	0.000	0.000
77	A	74	THR	0	-0.036	-0.013	8.782	-0.294	-0.294	0.000	0.000	0.000	0.000
78	A	75	ILE	0	0.002	0.002	10.583	0.265	0.265	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.051	-0.032	9.280	-0.119	-0.119	0.000	0.000	0.000	0.000
80	A	77	GLN	0	0.030	0.026	12.583	0.058	0.058	0.000	0.000	0.000	0.000
81	A	78	HIS	0	-0.050	-0.031	13.886	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	79	LEU	0	-0.020	-0.006	14.279	-0.117	-0.117	0.000	0.000	0.000	0.000
83	A	113	GLY	0	0.017	-0.001	10.221	0.063	0.063	0.000	0.000	0.000	0.000
84	A	114	MET	0	-0.023	-0.010	6.236	-0.370	-0.370	0.000	0.000	0.000	0.000
85	A	115	HIS	0	-0.017	-0.007	4.314	1.114	1.523	0.000	-0.069	-0.340	0.000
86	A	116	SER	0	-0.001	0.005	2.248	-7.214	-5.821	4.145	-2.352	-3.187	-0.011
87	A	117	ALA	0	0.030	0.003	2.264	-1.313	1.397	4.242	-3.344	-3.609	-0.027
88	A	118	THR	0	0.025	0.032	1.690	-14.135	-23.350	18.438	-4.834	-4.389	-0.035
89	A	119	GLY	0	0.034	0.025	3.418	1.957	2.308	0.017	-0.118	-0.250	-0.001
90	A	120	ALA	0	-0.015	-0.011	7.055	-0.351	-0.351	0.000	0.000	0.000	0.000
91	A	121	PHE	0	-0.019	0.001	9.571	0.277	0.277	0.000	0.000	0.000	0.000
92	A	122	TRP	0	-0.025	-0.013	6.657	-0.170	-0.170	0.000	0.000	0.000	0.000
93	A	123	ASN	0	-0.010	0.000	13.769	0.101	0.101	0.000	0.000	0.000	0.000
94	A	124	ASP	-1	-0.860	-0.941	12.785	-0.762	-0.762	0.000	0.000	0.000	0.000
95	A	125	LYS	1	0.891	0.938	13.850	0.377	0.377	0.000	0.000	0.000	0.000
96	A	126	THR	0	-0.041	-0.047	15.287	0.079	0.079	0.000	0.000	0.000	0.000
97	A	127	ASP	-1	-0.739	-0.849	11.818	-0.614	-0.614	0.000	0.000	0.000	0.000
98	A	128	GLY	0	0.036	0.016	8.422	0.050	0.050	0.000	0.000	0.000	0.000
99	A	129	MET	0	-0.055	-0.012	2.297	-1.477	-2.377	4.979	-1.165	-2.914	-0.004
100	A	130	TRP	0	0.010	0.004	6.220	0.641	0.641	0.000	0.000	0.000	0.000
101	A	131	THR	0	-0.024	-0.013	2.737	-4.777	-2.662	1.363	-1.016	-2.461	0.008
102	A	132	TYR	0	-0.024	-0.034	5.586	-0.323	-0.323	0.000	0.000	0.000	0.000
103	A	133	LYS	1	0.942	0.973	6.391	-3.143	-3.143	0.000	0.000	0.000	0.000
104	A	134	HIS	0	0.058	0.034	8.067	-0.150	-0.150	0.000	0.000	0.000	0.000
105	A	135	GLU	-1	-0.991	-0.991	11.499	1.126	1.126	0.000	0.000	0.000	0.000
106	A	136	GLY	0	-0.016	0.000	12.739	-0.142	-0.142	0.000	0.000	0.000	0.000
107	A	137	ASP	-1	-0.855	-0.945	15.854	0.561	0.561	0.000	0.000	0.000	0.000
108	A	138	GLU	-1	-0.950	-0.993	18.461	0.423	0.423	0.000	0.000	0.000	0.000
109	A	139	SER	0	-0.035	-0.023	20.278	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	140	LYS	1	0.832	0.955	18.005	-0.502	-0.502	0.000	0.000	0.000	0.000
111	A	141	GLY	0	0.038	0.014	18.750	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	142	MET	0	-0.084	-0.049	15.247	-0.043	-0.043	0.000	0.000	0.000	0.000
113	A	143	ASP	-1	-0.834	-0.891	10.445	1.513	1.513	0.000	0.000	0.000	0.000
114	A	144	VAL	0	0.001	0.000	11.254	-0.140	-0.140	0.000	0.000	0.000	0.000
115	A	145	VAL	0	-0.041	-0.017	4.648	0.302	0.400	-0.001	-0.007	-0.090	0.000
116	A	146	VAL	0	0.006	0.005	7.756	-0.567	-0.567	0.000	0.000	0.000	0.000
117	A	147	MET	0	-0.020	-0.011	4.358	0.363	0.671	0.000	-0.021	-0.288	0.000
118	A	148	LEU	0	-0.013	0.004	7.430	-0.450	-0.450	0.000	0.000	0.000	0.000
119	A	149	ILE	0	0.000	-0.005	5.810	-0.111	-0.111	0.000	0.000	0.000	0.000
120	A	150	TRP	0	-0.002	-0.002	9.176	0.217	0.217	0.000	0.000	0.000	0.000
121	A	151	ILE	0	-0.031	-0.020	11.496	-0.131	-0.131	0.000	0.000	0.000	0.000
122	A	152	ALA	0	0.018	0.007	14.295	0.091	0.091	0.000	0.000	0.000	0.000
123	A	153	VAL	0	-0.055	-0.035	17.472	-0.035	-0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)