FMO DATABASE

FMODB ID: 52ZVZ

Calculation Name: 4IHV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IHV

Chain ID: A

ChEMBL ID:

UniProt ID:

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:

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	91
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-561480.768101
FMO2-HF: Nuclear repulsion	524590.223844
FMO2-HF: Total energy	-36890.544257
FMO2-MP2: Total energy	-36995.680292

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:8:SER)

Summations of interaction energy for fragment #1(A:8:SER)

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.
3.815	5.439	-0.023	-0.786	-0.815	0

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.014

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].
3	A	10	VAL	0	0.018	0.012	3.820	1.080	2.704	-0.023	-0.786	-0.815
4	A	11	LEU	0	-0.018	0.005	5.776	0.644	0.644	0.000	0.000	0.000
5	A	12	THR	0	-0.035	-0.003	6.728	0.141	0.141	0.000	0.000	0.000
6	A	13	VAL	0	0.001	-0.001	9.622	-0.029	-0.029	0.000	0.000	0.000
7	A	14	SER	0	0.011	0.007	12.450	0.058	0.058	0.000	0.000	0.000
8	A	15	THR	0	-0.110	-0.060	14.546	-0.036	-0.036	0.000	0.000	0.000
9	A	16	VAL	0	0.092	0.038	16.864	0.025	0.025	0.000	0.000	0.000
10	A	17	ASN	0	0.009	0.016	18.416	-0.030	-0.030	0.000	0.000	0.000
11	A	18	SER	0	0.012	-0.011	20.777	-0.006	-0.006	0.000	0.000	0.000
12	A	19	GLN	0	-0.072	-0.046	22.100	-0.010	-0.010	0.000	0.000	0.000
13	A	20	ASP	-1	-0.895	-0.942	22.736	0.070	0.070	0.000	0.000	0.000
14	A	21	GLN	0	-0.034	0.003	18.069	0.023	0.023	0.000	0.000	0.000
15	A	22	VAL	0	0.023	0.001	14.738	-0.005	-0.005	0.000	0.000	0.000
16	A	23	THR	0	-0.054	-0.017	12.795	0.079	0.079	0.000	0.000	0.000
17	A	24	GLN	0	0.058	0.010	8.661	-0.090	-0.090	0.000	0.000	0.000
18	A	25	LYS	1	0.957	0.992	10.323	0.094	0.094	0.000	0.000	0.000
19	A	26	PRO	0	0.028	0.023	7.720	-0.092	-0.092	0.000	0.000	0.000
20	A	27	LEU	0	0.070	0.022	10.002	0.079	0.079	0.000	0.000	0.000
21	A	28	ARG	1	0.885	0.923	6.732	1.217	1.217	0.000	0.000	0.000
22	A	29	ASP	-1	-0.865	-0.939	12.331	-0.049	-0.049	0.000	0.000	0.000
23	A	30	SER	0	-0.034	-0.016	14.755	0.060	0.060	0.000	0.000	0.000
24	A	31	VAL	0	0.021	0.020	16.742	0.025	0.025	0.000	0.000	0.000
25	A	32	LYS	1	0.964	0.979	16.081	0.125	0.125	0.000	0.000	0.000
26	A	33	GLN	0	-0.055	-0.028	18.762	0.023	0.023	0.000	0.000	0.000
27	A	34	ALA	0	0.022	0.018	20.716	0.015	0.015	0.000	0.000	0.000
28	A	35	LEU	0	0.035	0.000	20.741	0.010	0.010	0.000	0.000	0.000
29	A	36	LYS	1	0.926	0.973	19.563	0.041	0.041	0.000	0.000	0.000
30	A	37	ASN	0	-0.016	-0.007	24.573	0.017	0.017	0.000	0.000	0.000
31	A	38	TYR	0	-0.012	0.000	26.647	0.004	0.004	0.000	0.000	0.000
32	A	39	PHE	0	-0.001	-0.025	24.691	0.002	0.002	0.000	0.000	0.000
33	A	40	ALA	0	-0.011	0.003	28.882	0.005	0.005	0.000	0.000	0.000
34	A	41	GLN	0	-0.041	-0.032	30.704	0.007	0.007	0.000	0.000	0.000
35	A	42	LEU	0	0.008	0.032	31.447	0.001	0.001	0.000	0.000	0.000
36	A	43	ASN	0	-0.030	-0.009	34.466	-0.001	-0.001	0.000	0.000	0.000
37	A	44	GLY	0	-0.020	-0.014	35.147	0.002	0.002	0.000	0.000	0.000
38	A	45	GLN	0	-0.012	-0.007	36.341	0.002	0.002	0.000	0.000	0.000
39	A	46	ASP	-1	-0.929	-0.963	35.658	-0.053	-0.053	0.000	0.000	0.000
40	A	47	VAL	0	-0.053	-0.029	30.010	-0.003	-0.003	0.000	0.000	0.000
41	A	48	ASN	0	0.033	0.008	33.230	0.001	0.001	0.000	0.000	0.000
42	A	49	ASP	-1	-0.897	-0.941	31.385	-0.096	-0.096	0.000	0.000	0.000
43	A	50	LEU	0	-0.008	-0.007	26.011	-0.008	-0.008	0.000	0.000	0.000
44	A	51	TYR	0	-0.021	-0.014	22.496	-0.019	-0.019	0.000	0.000	0.000
45	A	52	GLU	-1	-0.793	-0.905	25.759	-0.176	-0.176	0.000	0.000	0.000
46	A	53	LEU	0	0.010	0.017	27.666	-0.006	-0.006	0.000	0.000	0.000
47	A	54	VAL	0	0.008	-0.008	21.572	-0.007	-0.007	0.000	0.000	0.000
48	A	55	LEU	0	-0.018	-0.007	22.366	-0.022	-0.022	0.000	0.000	0.000
49	A	56	ALA	0	0.014	0.008	24.277	-0.014	-0.014	0.000	0.000	0.000
50	A	57	GLU	-1	-0.948	-0.979	24.159	-0.154	-0.154	0.000	0.000	0.000
51	A	58	VAL	0	-0.055	-0.009	19.046	-0.017	-0.017	0.000	0.000	0.000
52	A	59	GLU	-1	-0.829	-0.926	21.146	-0.246	-0.246	0.000	0.000	0.000
53	A	60	GLN	0	-0.038	-0.016	23.253	0.007	0.007	0.000	0.000	0.000
54	A	61	PRO	0	0.054	0.031	20.773	0.000	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.003	0.004	17.449	-0.015	-0.015	0.000	0.000	0.000
56	A	63	LEU	0	-0.011	-0.030	20.347	-0.003	-0.003	0.000	0.000	0.000
57	A	64	ASP	-1	-0.876	-0.919	23.506	-0.171	-0.171	0.000	0.000	0.000
58	A	65	MET	0	0.036	0.018	18.728	0.002	0.002	0.000	0.000	0.000
59	A	66	VAL	0	-0.041	-0.026	18.656	-0.001	-0.001	0.000	0.000	0.000
60	A	67	MET	0	-0.030	-0.008	21.079	0.009	0.009	0.000	0.000	0.000
61	A	68	GLN	0	-0.011	-0.012	23.156	0.014	0.014	0.000	0.000	0.000
62	A	69	TYR	0	-0.046	-0.015	17.363	0.005	0.005	0.000	0.000	0.000
63	A	70	THR	0	-0.106	-0.057	21.755	0.004	0.004	0.000	0.000	0.000
64	A	71	ARG	1	0.951	0.974	24.043	0.171	0.171	0.000	0.000	0.000
65	A	72	GLY	0	0.060	0.041	27.074	0.013	0.013	0.000	0.000	0.000
66	A	73	ASN	0	-0.007	-0.018	26.783	0.004	0.004	0.000	0.000	0.000
67	A	74	GLN	0	0.084	0.013	26.647	-0.016	-0.016	0.000	0.000	0.000
68	A	75	THR	0	-0.010	-0.001	27.025	-0.011	-0.011	0.000	0.000	0.000
69	A	76	ARG	1	0.983	0.995	20.920	0.233	0.233	0.000	0.000	0.000
70	A	77	ALA	0	0.042	0.037	22.565	-0.023	-0.023	0.000	0.000	0.000
71	A	78	ALA	0	-0.021	-0.020	22.174	-0.025	-0.025	0.000	0.000	0.000
72	A	79	LEU	0	-0.044	-0.028	22.685	-0.016	-0.016	0.000	0.000	0.000
73	A	80	MET	0	-0.027	-0.015	16.851	-0.004	-0.004	0.000	0.000	0.000
74	A	81	MET	0	-0.025	-0.004	17.821	-0.036	-0.036	0.000	0.000	0.000
75	A	82	GLY	0	0.031	0.047	19.311	-0.025	-0.025	0.000	0.000	0.000
76	A	83	ILE	0	-0.035	-0.009	20.587	0.025	0.025	0.000	0.000	0.000
77	A	84	ASN	0	0.051	0.019	23.817	0.015	0.015	0.000	0.000	0.000
78	A	85	ARG	1	1.047	1.005	27.442	0.143	0.143	0.000	0.000	0.000
79	A	86	GLY	0	0.011	0.005	29.230	0.005	0.005	0.000	0.000	0.000
80	A	87	THR	0	0.006	-0.004	27.013	0.012	0.012	0.000	0.000	0.000
81	A	88	LEU	0	0.029	0.023	25.286	0.002	0.002	0.000	0.000	0.000
82	A	89	ARG	1	0.924	0.966	28.057	0.134	0.134	0.000	0.000	0.000
83	A	90	LYS	1	0.958	0.969	31.526	0.150	0.150	0.000	0.000	0.000
84	A	91	LYS	1	0.861	0.942	24.926	0.235	0.235	0.000	0.000	0.000
85	A	92	LEU	0	0.060	0.032	27.389	0.004	0.004	0.000	0.000	0.000
86	A	93	LYS	1	0.890	0.952	30.268	0.115	0.115	0.000	0.000	0.000
87	A	94	LYS	1	0.801	0.911	29.033	0.168	0.168	0.000	0.000	0.000
88	A	95	TYR	0	0.016	-0.012	27.220	0.008	0.008	0.000	0.000	0.000
89	A	96	GLY	0	-0.042	-0.015	31.761	0.004	0.004	0.000	0.000	0.000
90	A	97	MET	0	-0.021	0.001	26.810	-0.001	-0.001	0.000	0.000	0.000
91	A	98	ASN	0	-0.001	-0.006	31.828	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)