FMO DATABASE

FMODB ID: LNN79

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

Total energy (hartree)

FMO2-HF: Electronic energy	-862874.190268
FMO2-HF: Nuclear repulsion	820129.107823
FMO2-HF: Total energy	-42745.082444
FMO2-MP2: Total energy	-42869.799299

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.
3.33	7.596	0.135	-2.066	-2.334	0.006

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 : 0.109 / q_NPA : 0.063

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	6	ILE	0	0.000	-0.008	3.766	-1.756	0.771	-0.005	-1.425	-1.097	0.008
4	A	7	LYS	1	0.951	0.980	6.158	0.886	0.886	0.000	0.000	0.000	0.000
5	A	8	ASP	-1	-0.833	-0.934	3.353	-1.108	-0.645	0.021	-0.153	-0.331	-0.001
6	A	9	TRP	0	-0.051	-0.036	4.320	-0.050	0.106	-0.001	-0.020	-0.135	0.000
7	A	10	ILE	0	0.018	-0.001	5.572	0.203	0.203	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.008	0.009	8.718	0.107	0.107	0.000	0.000	0.000	0.000
9	A	12	CYS	0	-0.010	-0.002	7.143	0.126	0.126	0.000	0.000	0.000	0.000
10	A	13	GLN	0	-0.002	-0.001	8.001	0.130	0.130	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.024	0.005	11.569	0.037	0.037	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.021	-0.007	11.664	0.031	0.031	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.080	-0.043	13.155	0.026	0.026	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.049	0.033	14.920	0.015	0.015	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.925	0.976	12.636	0.002	0.002	0.000	0.000	0.000	0.000
16	A	19	PHE	0	-0.029	-0.025	13.347	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	20	PRO	0	0.054	0.035	18.359	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.050	-0.006	21.369	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.091	-0.043	14.674	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.907	-0.943	17.437	-0.094	-0.094	0.000	0.000	0.000	0.000
21	A	24	TRP	0	-0.015	-0.032	13.794	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.838	-0.911	19.473	-0.127	-0.127	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.797	-0.895	21.061	-0.118	-0.118	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.894	-0.943	21.926	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.923	-0.966	21.135	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.849	0.932	16.930	0.039	0.039	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.027	-0.018	16.681	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.863	0.915	17.167	0.089	0.089	0.000	0.000	0.000	0.000
29	A	32	PHE	0	0.008	0.016	13.270	0.004	0.004	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.881	0.939	17.995	0.105	0.105	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.039	-0.029	14.830	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	35	PRO	0	0.029	0.037	18.663	0.004	0.004	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.076	-0.057	20.537	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.015	0.019	22.809	0.005	0.005	0.000	0.000	0.000	0.000
35	A	38	PRO	0	-0.026	-0.019	25.746	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.009	0.001	26.090	0.004	0.004	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.001	0.001	28.707	0.005	0.005	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.877	-0.936	30.365	-0.089	-0.089	0.000	0.000	0.000	0.000
39	A	42	PRO	0	0.053	0.020	31.916	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	CYS	0	0.006	0.015	31.290	0.005	0.005	0.000	0.000	0.000	0.000
41	A	44	PHE	0	-0.091	-0.037	24.765	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.773	-0.865	25.946	-0.066	-0.066	0.000	0.000	0.000	0.000
43	A	46	TRP	0	0.037	0.032	20.904	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.840	0.889	22.048	0.042	0.042	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.945	0.996	21.094	0.095	0.095	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.824	-0.937	20.723	-0.152	-0.152	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.014	-0.029	20.791	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.893	-0.945	17.574	-0.122	-0.122	0.000	0.000	0.000	0.000
49	A	52	LEU	0	0.049	0.027	12.498	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.001	-0.019	14.112	-0.048	-0.048	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.010	-0.005	14.859	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.015	0.008	11.313	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	56	TYR	0	0.012	-0.042	8.798	-0.105	-0.105	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.108	-0.045	9.966	-0.098	-0.098	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.928	0.966	11.470	0.081	0.081	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.843	-0.895	7.510	-0.100	-0.100	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.816	0.925	2.818	3.319	4.439	0.120	-0.468	-0.771	-0.001
58	A	61	GLY	0	0.082	0.037	6.834	0.160	0.160	0.000	0.000	0.000	0.000
59	A	62	ASN	0	-0.029	-0.033	6.757	-0.298	-0.298	0.000	0.000	0.000	0.000
60	A	63	MET	0	-0.083	-0.015	9.297	0.047	0.047	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.015	0.039	10.996	0.044	0.044	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.025	-0.002	13.718	0.021	0.021	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.765	-0.861	17.412	-0.116	-0.116	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.021	0.012	19.683	0.002	0.002	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.158	-0.118	17.310	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	69	PHE	0	0.048	0.014	17.829	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.938	0.988	21.164	0.117	0.117	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.031	0.003	22.888	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	72	THR	0	0.082	0.037	21.632	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.906	0.950	20.259	0.129	0.129	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.087	0.042	16.444	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.926	0.966	15.607	0.141	0.141	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.895	0.964	17.068	0.241	0.241	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.887	0.943	14.362	0.299	0.299	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.071	0.050	11.886	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.002	-0.003	13.419	-0.066	-0.066	0.000	0.000	0.000	0.000
77	A	80	ALA	0	-0.017	-0.001	15.639	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.025	-0.020	10.548	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	82	LEU	0	0.020	0.003	10.657	-0.086	-0.086	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.793	0.887	13.168	0.314	0.314	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.944	0.990	12.842	0.644	0.644	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.037	-0.010	9.881	0.030	0.030	0.000	0.000	0.000	0.000
83	A	86	ARG	1	1.041	1.001	12.431	0.422	0.422	0.000	0.000	0.000	0.000
84	A	87	GLY	0	-0.037	-0.017	11.344	0.067	0.067	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.004	0.003	11.079	0.038	0.038	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.051	0.026	14.349	0.004	0.004	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.810	-0.883	18.101	-0.245	-0.245	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.047	-0.034	20.156	0.012	0.012	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.035	0.018	22.923	0.019	0.019	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.911	0.957	23.503	0.131	0.131	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.021	0.015	25.588	0.009	0.009	0.000	0.000	0.000	0.000
92	A	95	ILE	0	-0.041	-0.013	27.431	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	96	SER	0	0.022	0.019	28.486	0.004	0.004	0.000	0.000	0.000	0.000
94	A	97	GLN	0	0.060	0.020	30.418	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.906	-0.942	31.027	-0.062	-0.062	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.021	0.006	32.068	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	HIS	0	-0.015	-0.010	26.447	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	101	HIS	1	0.860	0.926	26.429	0.111	0.111	0.000	0.000	0.000	0.000
99	A	102	PHE	0	0.019	0.006	22.491	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.055	-0.033	19.821	0.004	0.004	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.072	0.038	20.426	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	105	PHE	0	-0.015	-0.005	16.104	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.924	0.951	17.606	0.208	0.208	0.000	0.000	0.000	0.000
104	A	107	VAL	0	-0.023	-0.021	12.396	-0.057	-0.057	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.906	0.968	14.274	0.305	0.305	0.000	0.000	0.000	0.000

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