FMO DATABASE

FMODB ID: K9N33

Calculation Name: 1HIA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HIA

Chain ID: A

ChEMBL ID:

UniProt ID: P80302

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	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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-485761.344367
FMO2-HF: Nuclear repulsion	453707.507404
FMO2-HF: Total energy	-32053.836963
FMO2-MP2: Total energy	-32147.04263

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:16:ILE)

Summations of interaction energy for fragment #1(A:16:ILE)

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.
-1.05	1.487	0.796	-1.068	-2.265	0.001

Interaction energy analysis for fragmet #1(A:16:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.010

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	18	GLY	0	0.000	0.001	3.319	-1.648	0.364	0.079	-0.910	-1.181	0.000
4	A	19	GLY	0	0.010	0.022	2.514	-0.268	0.534	0.714	-0.593	-0.923	0.001
5	A	20	ARG	1	0.918	0.944	3.317	1.175	0.898	0.003	0.435	-0.161	0.000
6	A	21	GLU	-1	-0.831	-0.904	5.632	-0.843	-0.843	0.000	0.000	0.000	0.000
7	A	22	CYS	0	0.013	0.008	6.087	0.103	0.103	0.000	0.000	0.000	0.000
8	A	23	GLU	-1	-0.869	-0.940	8.526	-0.428	-0.428	0.000	0.000	0.000	0.000
9	A	24	LYS	1	0.839	0.910	11.689	0.567	0.567	0.000	0.000	0.000	0.000
10	A	25	ASN	0	0.006	0.007	13.532	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	26	SER	0	-0.034	-0.026	11.243	0.015	0.015	0.000	0.000	0.000	0.000
12	A	27	HIS	1	0.871	0.939	9.181	0.546	0.546	0.000	0.000	0.000	0.000
13	A	28	PRO	0	-0.014	-0.012	11.168	0.000	0.000	0.000	0.000	0.000	0.000
14	A	29	TRP	0	0.057	0.030	8.358	0.021	0.021	0.000	0.000	0.000	0.000
15	A	30	GLN	0	-0.033	-0.009	6.872	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	31	VAL	0	-0.021	0.004	10.902	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	32	ALA	0	-0.030	-0.015	10.785	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	33	ILE	0	-0.008	-0.004	12.092	0.004	0.004	0.000	0.000	0.000	0.000
19	A	34	TYR	0	0.036	-0.002	13.466	0.046	0.046	0.000	0.000	0.000	0.000
20	A	35	HIS	0	-0.060	-0.025	15.833	0.005	0.005	0.000	0.000	0.000	0.000
21	A	36	TYR	0	0.046	0.023	18.339	0.002	0.002	0.000	0.000	0.000	0.000
22	A	38	SER	0	-0.077	-0.034	19.200	0.011	0.011	0.000	0.000	0.000	0.000
23	A	39	SER	0	0.011	0.019	14.544	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	40	PHE	0	-0.038	-0.013	7.557	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	41	GLN	0	0.014	-0.001	12.088	0.047	0.047	0.000	0.000	0.000	0.000
26	A	42	CYS	0	-0.096	-0.047	9.850	0.205	0.205	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.053	0.036	8.276	-0.109	-0.109	0.000	0.000	0.000	0.000
28	A	44	GLY	0	0.017	-0.002	9.322	0.080	0.080	0.000	0.000	0.000	0.000
29	A	45	VAL	0	-0.026	-0.005	10.242	-0.069	-0.069	0.000	0.000	0.000	0.000
30	A	46	LEU	0	0.015	0.016	12.633	0.030	0.030	0.000	0.000	0.000	0.000
31	A	47	VAL	0	-0.013	-0.004	16.134	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	48	ASN	0	0.012	-0.007	18.222	0.000	0.000	0.000	0.000	0.000	0.000
33	A	49	PRO	0	0.005	-0.007	20.743	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	50	LYS	1	0.946	0.980	22.574	0.000	0.000	0.000	0.000	0.000	0.000
35	A	51	TRP	0	-0.019	0.003	20.963	0.011	0.011	0.000	0.000	0.000	0.000
36	A	52	VAL	0	0.026	0.011	14.855	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	53	LEU	0	-0.028	0.004	14.543	0.018	0.018	0.000	0.000	0.000	0.000
38	A	54	THR	0	0.032	-0.013	12.277	0.004	0.004	0.000	0.000	0.000	0.000
39	A	55	ALA	0	-0.005	0.004	12.114	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	56	ALA	0	0.040	0.004	13.940	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	57	HIS	0	-0.008	-0.010	11.886	-0.073	-0.073	0.000	0.000	0.000	0.000
42	A	59	LYS	1	0.837	0.920	15.759	-0.162	-0.162	0.000	0.000	0.000	0.000
43	A	60	ASN	0	0.010	-0.011	18.392	0.002	0.002	0.000	0.000	0.000	0.000
44	A	61	ASP	-1	-0.882	-0.936	21.168	0.108	0.108	0.000	0.000	0.000	0.000
45	A	62	ASN	0	-0.030	0.002	22.451	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	63	TYR	0	0.000	-0.013	18.612	0.020	0.020	0.000	0.000	0.000	0.000
47	A	64	GLU	-1	-0.902	-0.952	18.886	0.009	0.009	0.000	0.000	0.000	0.000
48	A	65	VAL	0	-0.024	-0.015	16.582	0.002	0.002	0.000	0.000	0.000	0.000
49	A	66	TRP	0	0.016	0.003	15.215	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	67	LEU	0	-0.007	-0.023	14.939	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	69	GLY	0	0.038	0.007	15.601	0.001	0.001	0.000	0.000	0.000	0.000
52	A	70	ARG	1	0.835	0.940	12.865	0.213	0.213	0.000	0.000	0.000	0.000
53	A	71	HIS	0	-0.044	-0.022	10.073	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	72	ASN	0	-0.015	-0.007	10.223	-0.133	-0.133	0.000	0.000	0.000	0.000
55	A	73	LEU	0	0.003	0.000	10.004	0.069	0.069	0.000	0.000	0.000	0.000
56	A	74	PHE	0	-0.055	-0.017	10.699	0.068	0.068	0.000	0.000	0.000	0.000
57	A	75	GLU	-1	-0.902	-0.950	15.184	-0.315	-0.315	0.000	0.000	0.000	0.000
58	A	76	ASN	0	-0.033	-0.015	17.559	0.002	0.002	0.000	0.000	0.000	0.000
59	A	77	GLU	-1	-0.686	-0.853	15.045	-0.333	-0.333	0.000	0.000	0.000	0.000
60	A	78	ASN	0	-0.030	-0.020	19.607	0.005	0.005	0.000	0.000	0.000	0.000
61	A	79	THR	0	-0.023	-0.025	17.311	0.013	0.013	0.000	0.000	0.000	0.000
62	A	80	ALA	0	-0.053	-0.010	18.353	0.005	0.005	0.000	0.000	0.000	0.000
63	A	81	GLN	0	-0.016	-0.007	19.022	0.027	0.027	0.000	0.000	0.000	0.000
64	A	82	PHE	0	0.015	0.016	19.582	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	83	PHE	0	-0.018	-0.014	20.682	0.003	0.003	0.000	0.000	0.000	0.000
66	A	84	GLY	0	0.068	0.052	21.649	0.006	0.006	0.000	0.000	0.000	0.000
67	A	85	VAL	0	-0.037	-0.025	20.314	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	86	THR	0	-0.012	-0.015	23.634	0.003	0.003	0.000	0.000	0.000	0.000
69	A	87	ALA	0	-0.024	-0.016	25.151	0.002	0.002	0.000	0.000	0.000	0.000
70	A	88	ASP	-1	-0.804	-0.870	21.905	0.104	0.104	0.000	0.000	0.000	0.000
71	A	89	PHE	0	-0.004	-0.012	22.196	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	90	PRO	0	-0.009	0.010	20.773	0.004	0.004	0.000	0.000	0.000	0.000
73	A	91	HIS	0	0.059	0.013	20.889	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	92	PRO	0	0.008	0.001	22.704	0.012	0.012	0.000	0.000	0.000	0.000
75	A	93	GLY	0	0.001	0.011	24.705	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	94	PHE	0	-0.067	-0.038	18.410	0.011	0.011	0.000	0.000	0.000	0.000
77	A	95	ASN	0	0.031	-0.009	22.387	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	95	LEU	0	-0.013	0.019	19.182	0.008	0.008	0.000	0.000	0.000	0.000
79	A	95	SER	0	-0.010	0.000	22.954	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ILE)