FMO DATABASE

FMODB ID: V5891

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	OptAll
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	-563010.158176
FMO2-HF: Nuclear repulsion	526118.662871
FMO2-HF: Total energy	-36891.495305
FMO2-MP2: Total energy	-36996.519992

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.
3.642	5.047	-0.008	-0.714	-0.683	0.001

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 : 0.014 / q_NPA : -0.009

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	10	VAL	0	0.008	0.007	3.739	0.755	2.160	-0.008	-0.714	-0.683	0.001
4	A	11	LEU	0	-0.007	0.009	6.014	0.601	0.601	0.000	0.000	0.000	0.000
5	A	12	THR	0	-0.023	-0.002	6.612	0.153	0.153	0.000	0.000	0.000	0.000
6	A	13	VAL	0	-0.007	-0.002	9.560	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	14	SER	0	0.020	-0.003	12.563	0.058	0.058	0.000	0.000	0.000	0.000
8	A	15	THR	0	-0.107	-0.055	14.261	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	16	VAL	0	0.071	0.031	16.512	0.027	0.027	0.000	0.000	0.000	0.000
10	A	17	ASN	0	0.010	-0.002	19.035	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	18	SER	0	0.007	-0.007	20.934	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	19	GLN	0	-0.047	-0.022	22.267	0.000	0.000	0.000	0.000	0.000	0.000
13	A	20	ASP	-1	-0.892	-0.936	22.363	0.077	0.077	0.000	0.000	0.000	0.000
14	A	21	GLN	0	-0.033	-0.008	17.795	0.017	0.017	0.000	0.000	0.000	0.000
15	A	22	VAL	0	0.005	-0.002	14.653	0.007	0.007	0.000	0.000	0.000	0.000
16	A	23	THR	0	0.007	0.006	11.946	0.099	0.099	0.000	0.000	0.000	0.000
17	A	24	GLN	0	0.006	0.018	8.550	-0.105	-0.105	0.000	0.000	0.000	0.000
18	A	25	LYS	1	0.888	0.944	10.681	0.192	0.192	0.000	0.000	0.000	0.000
19	A	26	PRO	0	0.006	-0.006	7.493	-0.099	-0.099	0.000	0.000	0.000	0.000
20	A	27	LEU	0	0.057	0.025	10.110	0.075	0.075	0.000	0.000	0.000	0.000
21	A	28	ARG	1	0.868	0.915	6.579	1.271	1.271	0.000	0.000	0.000	0.000
22	A	29	ASP	-1	-0.761	-0.873	11.646	-0.222	-0.222	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.007	-0.005	14.251	0.086	0.086	0.000	0.000	0.000	0.000
24	A	31	VAL	0	0.025	0.029	16.575	0.029	0.029	0.000	0.000	0.000	0.000
25	A	32	LYS	1	0.861	0.912	13.135	0.257	0.257	0.000	0.000	0.000	0.000
26	A	33	GLN	0	-0.036	-0.014	18.459	0.023	0.023	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.041	0.017	20.300	0.017	0.017	0.000	0.000	0.000	0.000
28	A	35	LEU	0	0.025	0.010	20.845	0.012	0.012	0.000	0.000	0.000	0.000
29	A	36	LYS	1	0.945	0.975	20.597	0.050	0.050	0.000	0.000	0.000	0.000
30	A	37	ASN	0	-0.034	-0.022	24.202	0.019	0.019	0.000	0.000	0.000	0.000
31	A	38	TYR	0	0.013	0.005	26.232	0.005	0.005	0.000	0.000	0.000	0.000
32	A	39	PHE	0	0.016	-0.018	24.920	0.003	0.003	0.000	0.000	0.000	0.000
33	A	40	ALA	0	-0.031	-0.004	28.530	0.007	0.007	0.000	0.000	0.000	0.000
34	A	41	GLN	0	-0.026	-0.011	30.307	0.005	0.005	0.000	0.000	0.000	0.000
35	A	42	LEU	0	0.006	0.026	31.615	0.001	0.001	0.000	0.000	0.000	0.000
36	A	43	ASN	0	-0.037	-0.017	34.358	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	44	GLY	0	-0.003	-0.005	35.349	0.003	0.003	0.000	0.000	0.000	0.000
38	A	45	GLN	0	-0.039	-0.016	36.526	0.002	0.002	0.000	0.000	0.000	0.000
39	A	46	ASP	-1	-0.885	-0.928	35.666	-0.067	-0.067	0.000	0.000	0.000	0.000
40	A	47	VAL	0	-0.028	-0.025	30.245	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	48	ASN	0	-0.014	-0.010	33.496	0.000	0.000	0.000	0.000	0.000	0.000
42	A	49	ASP	-1	-0.891	-0.942	31.812	-0.113	-0.113	0.000	0.000	0.000	0.000
43	A	50	LEU	0	-0.017	-0.011	26.175	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	51	TYR	0	-0.007	-0.009	22.897	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.784	-0.881	25.787	-0.187	-0.187	0.000	0.000	0.000	0.000
46	A	53	LEU	0	0.010	0.016	27.987	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	54	VAL	0	-0.002	-0.012	21.726	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	55	LEU	0	-0.042	-0.011	22.937	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	56	ALA	0	0.014	0.004	24.303	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	57	GLU	-1	-0.896	-0.942	24.356	-0.164	-0.164	0.000	0.000	0.000	0.000
51	A	58	VAL	0	-0.052	-0.015	18.761	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.789	-0.868	20.925	-0.273	-0.273	0.000	0.000	0.000	0.000
53	A	60	GLN	0	-0.042	-0.028	23.061	0.008	0.008	0.000	0.000	0.000	0.000
54	A	61	PRO	0	0.046	0.021	20.568	0.003	0.003	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.010	0.006	17.260	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.012	-0.026	20.218	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	64	ASP	-1	-0.832	-0.899	23.471	-0.177	-0.177	0.000	0.000	0.000	0.000
58	A	65	MET	0	0.009	0.017	18.845	0.003	0.003	0.000	0.000	0.000	0.000
59	A	66	VAL	0	-0.016	-0.008	18.990	0.003	0.003	0.000	0.000	0.000	0.000
60	A	67	MET	0	-0.028	0.011	21.304	0.014	0.014	0.000	0.000	0.000	0.000
61	A	68	GLN	0	0.010	-0.007	23.265	0.016	0.016	0.000	0.000	0.000	0.000
62	A	69	TYR	0	-0.015	-0.006	18.206	0.008	0.008	0.000	0.000	0.000	0.000
63	A	70	THR	0	-0.101	-0.084	22.107	0.014	0.014	0.000	0.000	0.000	0.000
64	A	71	ARG	1	0.890	0.941	24.134	0.177	0.177	0.000	0.000	0.000	0.000
65	A	72	GLY	0	0.056	0.035	27.187	0.012	0.012	0.000	0.000	0.000	0.000
66	A	73	ASN	0	-0.008	-0.005	27.310	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	74	GLN	0	0.109	0.037	27.018	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	75	THR	0	-0.011	-0.015	27.472	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	76	ARG	1	0.921	0.959	21.175	0.232	0.232	0.000	0.000	0.000	0.000
70	A	77	ALA	0	0.045	0.028	22.778	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	78	ALA	0	-0.025	-0.013	22.480	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	79	LEU	0	-0.014	-0.006	22.976	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	80	MET	0	0.002	0.014	17.329	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	81	MET	0	-0.015	0.001	18.074	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	82	GLY	0	0.024	0.038	19.899	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	83	ILE	0	-0.042	-0.019	20.753	0.022	0.022	0.000	0.000	0.000	0.000
77	A	84	ASN	0	0.043	0.015	24.181	0.016	0.016	0.000	0.000	0.000	0.000
78	A	85	ARG	1	1.013	0.995	27.895	0.148	0.148	0.000	0.000	0.000	0.000
79	A	86	GLY	0	0.006	0.007	29.487	0.006	0.006	0.000	0.000	0.000	0.000
80	A	87	THR	0	0.012	-0.004	26.978	0.012	0.012	0.000	0.000	0.000	0.000
81	A	88	LEU	0	0.037	0.027	24.959	0.001	0.001	0.000	0.000	0.000	0.000
82	A	89	ARG	1	0.901	0.943	27.998	0.136	0.136	0.000	0.000	0.000	0.000
83	A	90	LYS	1	0.944	0.970	31.465	0.147	0.147	0.000	0.000	0.000	0.000
84	A	91	LYS	1	0.849	0.905	25.046	0.251	0.251	0.000	0.000	0.000	0.000
85	A	92	LEU	0	0.035	0.010	27.359	0.005	0.005	0.000	0.000	0.000	0.000
86	A	93	LYS	1	0.858	0.934	30.239	0.122	0.122	0.000	0.000	0.000	0.000
87	A	94	LYS	1	0.799	0.886	28.790	0.185	0.185	0.000	0.000	0.000	0.000
88	A	95	TYR	0	0.036	-0.012	26.874	0.009	0.009	0.000	0.000	0.000	0.000
89	A	96	GLY	0	0.005	0.011	31.500	0.003	0.003	0.000	0.000	0.000	0.000
90	A	97	MET	0	-0.031	0.012	26.824	0.001	0.001	0.000	0.000	0.000	0.000
91	A	98	ASN	0	-0.037	-0.031	31.781	0.002	0.002	0.000	0.000	0.000	0.000

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