FMO DATABASE

FMODB ID: N1RNQ

Calculation Name: 1IPI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IPI

Chain ID: A

ChEMBL ID:

UniProt ID: E7FHX4

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	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	114
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-927280.401527
FMO2-HF: Nuclear repulsion	883207.794437
FMO2-HF: Total energy	-44072.60709
FMO2-MP2: Total energy	-44203.014931

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:1:MET)

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

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.
-0.098	1.268	-0.01	-0.595	-0.761	0.003

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.006

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	3	ARG	1	0.839	0.916	3.753	-0.471	0.895	-0.010	-0.595	-0.761	0.003
4	A	4	LYS	1	0.992	0.979	6.325	0.920	0.920	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.045	0.016	9.071	-0.036	-0.036	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.046	0.030	8.421	0.039	0.039	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.054	-0.032	10.547	0.079	0.079	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.024	0.011	13.563	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.717	-0.853	10.379	-0.074	-0.074	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.957	0.978	10.094	-0.496	-0.496	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.804	-0.863	15.023	0.104	0.104	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.008	0.006	17.822	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.019	0.006	14.475	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.819	0.904	18.684	-0.275	-0.275	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.009	-0.004	21.213	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.032	0.009	20.708	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.760	-0.854	20.077	0.237	0.237	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.894	0.951	24.162	-0.131	-0.131	0.000	0.000	0.000	0.000
19	A	19	HIS	1	0.773	0.865	26.779	-0.084	-0.084	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.047	0.033	27.743	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.073	-0.030	23.949	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.038	0.034	22.759	0.016	0.016	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.028	-0.045	17.563	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.010	0.022	14.813	0.044	0.044	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.880	0.922	7.242	-0.455	-0.455	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.051	-0.040	10.482	0.085	0.085	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.035	0.018	6.417	-0.117	-0.117	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.011	0.012	5.358	-0.345	-0.345	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.022	-0.008	5.393	0.134	0.134	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.957	0.970	7.943	0.438	0.438	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.928	0.982	10.948	0.122	0.122	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.075	0.061	13.599	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.836	-0.889	11.419	-0.297	-0.297	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.019	-0.018	12.970	0.074	0.074	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.003	0.007	15.722	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.021	-0.015	18.246	0.034	0.034	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.047	0.017	21.438	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.043	-0.004	24.843	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.032	0.031	28.094	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	LYN	0	-0.013	0.019	30.349	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.916	0.976	27.918	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.060	0.027	24.614	0.013	0.013	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.031	0.001	22.790	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.019	0.012	19.547	0.019	0.019	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.009	-0.016	18.386	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.725	-0.809	15.174	-0.279	-0.279	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.031	-0.033	14.530	0.029	0.029	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.810	0.880	14.264	0.229	0.229	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.022	-0.008	14.894	0.038	0.038	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.007	0.004	17.407	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.970	0.974	18.224	0.060	0.060	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.855	0.951	22.351	0.097	0.097	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.794	-0.885	24.818	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.012	-0.018	25.904	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.052	-0.034	19.113	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.035	0.036	21.968	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.013	-0.007	19.848	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.024	-0.001	20.109	0.010	0.010	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.909	0.922	21.051	0.126	0.126	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.896	0.946	16.412	0.290	0.290	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.783	-0.871	15.219	-0.331	-0.331	0.000	0.000	0.000	0.000
62	A	62	MET	0	0.032	0.029	17.578	0.018	0.018	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.026	0.025	20.926	0.016	0.016	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.710	0.805	13.688	0.308	0.308	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.012	-0.009	18.394	0.014	0.014	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.027	0.020	19.296	0.021	0.021	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.771	-0.849	20.906	-0.072	-0.072	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.036	-0.036	17.080	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.010	-0.028	20.253	0.021	0.021	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.856	0.928	22.606	0.080	0.080	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.813	0.899	21.738	0.074	0.074	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.034	-0.022	20.107	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.050	0.041	23.161	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.023	-0.023	24.217	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.018	-0.020	25.226	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.021	0.007	22.655	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.030	0.000	21.941	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.017	0.009	19.638	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.011	-0.011	19.588	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.012	-0.013	19.503	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.835	0.898	19.604	-0.066	-0.066	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.006	-0.006	21.094	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.000	-0.024	19.673	0.013	0.013	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.003	-0.011	23.866	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.022	0.025	26.831	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.007	0.004	25.943	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	TRP	0	-0.059	-0.044	17.996	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.861	0.956	24.603	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.019	-0.004	22.469	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.038	0.026	25.367	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.892	-0.932	25.559	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.044	-0.031	23.398	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.052	0.022	26.613	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.023	-0.011	27.593	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.953	0.973	28.656	0.037	0.037	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.024	0.012	27.359	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.787	-0.891	25.583	-0.121	-0.121	0.000	0.000	0.000	0.000
98	A	98	LYN	0	0.005	0.006	23.218	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.008	0.000	24.479	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.018	0.011	25.452	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.004	0.001	24.269	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.061	0.012	26.464	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.034	0.004	27.864	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.032	0.002	29.337	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.047	-0.001	29.726	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.009	0.002	28.812	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.008	-0.003	29.297	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.019	0.001	28.864	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.015	-0.006	25.173	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.809	-0.918	28.501	0.051	0.051	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.024	0.019	31.939	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.041	-0.005	25.981	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.118	-0.061	27.451	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.025	0.027	31.337	0.000	0.000	0.000	0.000	0.000	0.000

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