FMO DATABASE

FMODB ID: 988M2

Calculation Name: 4HLX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HLX

Chain ID: A

ChEMBL ID:

UniProt ID: Q77Q82

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-864335.671964
FMO2-HF: Nuclear repulsion	821590.203728
FMO2-HF: Total energy	-42745.468236
FMO2-MP2: Total energy	-42870.198587

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:4:ALA)

Summations of interaction energy for fragment #1(A:4:ALA)

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.
-5.393	-2.354	0.241	-1.306	-1.973	0.007

Interaction energy analysis for fragmet #1(A:4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.031

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	6	ILE	0	0.006	0.000	3.804	0.421	1.616	-0.004	-0.585	-0.606	0.002
4	A	7	LYS	1	0.909	0.945	6.266	0.350	0.350	0.000	0.000	0.000	0.000
5	A	8	ASP	-1	-0.779	-0.881	3.393	-0.692	-0.442	0.012	-0.054	-0.208	0.000
6	A	9	TRP	0	-0.015	-0.013	4.285	-0.135	0.016	-0.001	-0.021	-0.128	0.000
7	A	10	ILE	0	0.022	0.005	5.653	-0.092	-0.092	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.016	0.010	8.772	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	12	CYS	0	-0.022	-0.008	7.055	-0.054	-0.054	0.000	0.000	0.000	0.000
10	A	13	GLN	0	0.020	0.009	8.872	-0.164	-0.164	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.023	0.004	11.615	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.023	-0.013	11.891	-0.049	-0.049	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.077	-0.034	13.090	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.050	0.035	14.948	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.864	0.950	11.927	-0.432	-0.432	0.000	0.000	0.000	0.000
16	A	19	PHE	0	-0.031	-0.035	13.051	0.019	0.019	0.000	0.000	0.000	0.000
17	A	20	PRO	0	0.046	0.032	18.393	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.054	0.008	21.421	0.005	0.005	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.095	-0.049	14.742	0.000	0.000	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.852	-0.910	17.503	0.112	0.112	0.000	0.000	0.000	0.000
21	A	24	TRP	0	0.017	-0.026	13.634	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.820	-0.898	19.557	0.050	0.050	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.773	-0.882	20.875	0.027	0.027	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.890	-0.941	21.935	0.033	0.033	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.918	-0.963	21.268	0.016	0.016	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.840	0.931	16.805	-0.074	-0.074	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.022	-0.006	16.702	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.791	0.875	17.199	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.004	0.007	13.185	0.011	0.011	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.839	0.910	18.101	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.048	-0.036	14.776	0.027	0.027	0.000	0.000	0.000	0.000
32	A	35	PRO	0	0.038	0.041	18.749	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.075	-0.059	20.522	0.016	0.016	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.010	-0.006	22.880	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	38	PRO	0	-0.039	-0.022	25.801	0.011	0.011	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.001	-0.003	26.163	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.002	0.000	28.748	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.881	-0.945	30.479	0.063	0.063	0.000	0.000	0.000	0.000
39	A	42	PRO	0	0.067	0.026	31.963	0.005	0.005	0.000	0.000	0.000	0.000
40	A	43	CYS	0	-0.015	0.005	31.244	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	PHE	0	-0.070	-0.027	24.779	0.012	0.012	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.711	-0.824	26.030	0.106	0.106	0.000	0.000	0.000	0.000
43	A	46	TRP	0	0.031	0.019	20.868	0.003	0.003	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.833	0.887	22.051	-0.098	-0.098	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.869	0.943	21.120	-0.094	-0.094	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.803	-0.905	20.771	0.133	0.133	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.001	-0.012	20.814	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.809	-0.878	17.718	0.293	0.293	0.000	0.000	0.000	0.000
49	A	52	LEU	0	0.040	0.026	12.554	0.040	0.040	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.006	-0.014	14.133	0.061	0.061	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.031	-0.014	15.199	0.035	0.035	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.006	0.007	11.372	0.034	0.034	0.000	0.000	0.000	0.000
53	A	56	TYR	0	0.015	-0.032	9.391	0.119	0.119	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.109	-0.048	10.690	0.119	0.119	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.841	0.910	12.407	-0.330	-0.330	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.815	-0.891	7.672	1.010	1.010	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.794	0.907	2.929	-5.089	-3.646	0.234	-0.646	-1.031	0.005
58	A	61	GLY	0	0.089	0.039	7.279	-0.346	-0.346	0.000	0.000	0.000	0.000
59	A	62	ASN	0	-0.018	-0.023	6.808	0.116	0.116	0.000	0.000	0.000	0.000
60	A	63	MET	0	-0.078	-0.021	9.033	-0.103	-0.103	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.011	0.045	11.210	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.012	-0.006	14.095	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.744	-0.853	17.779	0.189	0.189	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.013	0.002	20.138	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.139	-0.102	18.009	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	69	PHE	0	0.052	0.010	18.273	0.014	0.014	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.939	0.990	21.957	-0.127	-0.127	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.032	0.008	23.612	0.006	0.006	0.000	0.000	0.000	0.000
69	A	72	THR	0	0.087	0.036	21.946	0.010	0.010	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.916	0.958	20.898	-0.119	-0.119	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.077	0.037	17.186	0.006	0.006	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.895	0.943	16.104	-0.115	-0.115	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.908	0.965	17.312	-0.127	-0.127	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.876	0.944	14.938	-0.240	-0.240	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.061	0.042	11.985	0.000	0.000	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.000	-0.001	13.596	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	80	ALA	0	-0.015	-0.004	15.951	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.022	-0.019	10.784	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	82	LEU	0	0.021	0.003	10.681	-0.063	-0.063	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.755	0.841	13.271	-0.104	-0.104	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.938	0.985	12.821	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.025	-0.005	9.857	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	86	ARG	1	1.039	1.003	12.431	0.222	0.222	0.000	0.000	0.000	0.000
84	A	87	GLY	0	-0.029	-0.010	11.401	0.017	0.017	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.003	0.009	11.270	0.029	0.029	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.019	0.007	14.399	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.770	-0.836	18.150	0.063	0.063	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.044	-0.033	20.248	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.038	0.021	22.994	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.909	0.955	23.615	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.027	0.018	25.696	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	95	ILE	0	-0.054	-0.019	27.525	0.007	0.007	0.000	0.000	0.000	0.000
93	A	96	SER	0	-0.006	-0.013	28.572	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	97	GLN	0	0.068	0.025	30.504	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.863	-0.904	30.840	0.063	0.063	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.038	0.020	32.132	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	HIS	0	0.011	0.008	26.500	0.002	0.002	0.000	0.000	0.000	0.000
98	A	101	HIS	1	0.814	0.895	26.499	-0.076	-0.076	0.000	0.000	0.000	0.000
99	A	102	PHE	0	0.031	0.019	22.539	0.013	0.013	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.064	-0.032	19.815	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.072	0.032	20.511	0.010	0.010	0.000	0.000	0.000	0.000
102	A	105	PHE	0	-0.014	-0.003	16.167	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.929	0.954	17.632	0.026	0.026	0.000	0.000	0.000	0.000
104	A	107	VAL	0	-0.016	-0.021	12.381	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.903	0.968	14.336	0.068	0.068	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ALA)