FMO DATABASE

FMODB ID: 176LZ

Calculation Name: 4I1T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I1T

Chain ID: A

ChEMBL ID:

UniProt ID: Q915A5

Base Structure: X-ray

Registration Date: 2023-06-22

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1786385.516441
FMO2-HF: Nuclear repulsion	1715647.242476
FMO2-HF: Total energy	-70738.273966
FMO2-MP2: Total energy	-70939.876897

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.
-4.884	-2.082	0.056	-1.127	-1.731	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 : 0.006 / q_NPA : -0.003

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	GLU	-1	-0.830	-0.902	2.908	-7.492	-4.891	0.057	-1.117	-1.541	0.003
4	A	4	TYR	0	0.016	0.003	5.381	0.428	0.629	-0.001	-0.010	-0.190	0.000
5	A	5	VAL	0	0.020	0.012	7.133	0.359	0.359	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.006	-0.034	7.284	0.574	0.574	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.816	-0.862	9.258	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.034	0.014	11.120	0.183	0.183	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.804	0.890	12.484	1.004	1.004	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.884	-0.942	13.122	-0.371	-0.371	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.043	-0.026	14.827	0.088	0.088	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.017	0.005	16.973	0.058	0.058	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.905	0.950	14.645	0.640	0.640	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.812	0.911	17.037	0.397	0.397	0.000	0.000	0.000	0.000
15	A	15	TRP	0	0.047	0.010	19.890	0.038	0.038	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.011	0.013	22.124	0.023	0.023	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.031	0.026	24.485	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.845	-0.911	25.753	-0.258	-0.258	0.000	0.000	0.000	0.000
19	A	19	TRP	0	-0.049	-0.030	28.813	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.881	-0.937	30.419	-0.146	-0.146	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.814	-0.915	31.994	-0.140	-0.140	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.011	-0.014	27.544	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.039	-0.009	27.000	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.813	-0.870	26.359	-0.218	-0.218	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.052	0.006	22.144	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.789	0.887	22.397	0.240	0.240	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.022	-0.028	21.524	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.038	-0.016	21.700	-0.038	-0.038	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.030	0.011	17.278	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.061	-0.043	17.037	-0.101	-0.101	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.013	0.027	17.304	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.035	-0.006	15.548	-0.093	-0.093	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.019	0.001	12.318	-0.067	-0.067	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.953	0.980	10.909	0.429	0.429	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.749	-0.862	7.897	-1.184	-1.184	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.972	0.974	10.048	0.493	0.493	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.035	-0.022	13.020	0.075	0.075	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.031	0.017	11.271	0.100	0.100	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.010	-0.013	12.286	0.076	0.076	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.029	-0.007	14.801	0.078	0.078	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.798	-0.876	18.163	-0.291	-0.291	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.043	0.023	17.554	0.032	0.032	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.017	-0.009	18.513	0.043	0.043	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.806	0.888	20.856	0.312	0.312	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.010	0.007	20.899	0.019	0.019	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.008	0.005	20.855	0.025	0.025	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.043	-0.042	23.666	0.023	0.023	0.000	0.000	0.000	0.000
48	A	48	MET	0	0.061	0.043	26.362	0.013	0.013	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.045	-0.012	23.703	0.011	0.011	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.012	-0.005	27.679	0.014	0.014	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.823	-0.897	29.866	-0.130	-0.130	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.041	0.007	31.124	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.779	-0.861	31.690	-0.079	-0.079	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.016	-0.030	33.559	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.078	-0.014	35.726	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.885	0.954	34.182	0.122	0.122	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.817	0.896	34.326	0.081	0.081	0.000	0.000	0.000	0.000
58	A	58	HIS	1	0.822	0.916	39.287	0.070	0.070	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.008	0.015	41.154	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.110	-0.054	40.469	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.958	0.978	39.797	0.082	0.082	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.044	0.000	31.661	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.091	-0.060	36.460	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.018	0.016	32.100	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.812	0.860	30.739	0.168	0.168	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.052	0.001	35.880	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.022	0.004	39.579	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.098	0.033	41.927	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.042	-0.030	44.746	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.056	-0.033	43.033	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.046	0.022	41.072	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.003	-0.005	44.993	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.960	0.996	45.788	0.077	0.077	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.896	-0.946	44.793	-0.081	-0.081	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.077	-0.034	46.876	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.804	0.901	49.508	0.074	0.074	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.014	0.024	51.716	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.046	-0.014	53.304	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.031	-0.035	52.535	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.018	0.002	54.059	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.008	-0.001	49.464	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.022	0.018	48.447	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.046	0.020	45.936	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.840	-0.900	42.161	-0.074	-0.074	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.040	-0.026	41.216	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.021	-0.031	36.771	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.003	0.027	37.485	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.755	-0.870	34.574	-0.103	-0.103	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.018	-0.011	36.444	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.039	-0.018	39.100	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.020	-0.023	42.823	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	MET	0	0.013	0.014	45.765	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.013	0.005	49.383	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.018	0.011	51.963	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.884	-0.947	54.372	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.000	0.004	51.036	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.004	-0.001	46.565	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.008	-0.002	44.528	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.031	-0.013	43.235	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.022	-0.021	38.461	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.772	-0.875	37.271	-0.081	-0.081	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.068	-0.043	33.081	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.026	-0.001	32.056	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.052	0.029	27.619	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.841	0.918	29.886	0.067	0.067	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.058	0.027	27.480	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.012	-0.004	30.463	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.020	-0.004	32.564	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.830	-0.903	36.037	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.042	-0.038	32.910	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.027	-0.016	34.174	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.794	-0.889	35.734	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.855	0.928	37.334	0.030	0.030	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.808	0.870	33.652	0.068	0.068	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.040	0.027	37.366	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.030	-0.027	39.791	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.004	0.007	39.162	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.758	-0.858	37.070	-0.069	-0.069	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.032	0.007	40.587	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.048	-0.032	43.950	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.795	0.888	37.472	0.076	0.076	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.030	0.018	42.061	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	MET	0	0.040	0.011	45.272	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.053	-0.009	45.688	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.008	0.000	45.479	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.029	-0.015	49.946	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.019	0.004	52.231	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.820	-0.898	53.330	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.069	0.031	49.509	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.978	0.999	54.199	0.035	0.035	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.688	0.817	56.452	0.039	0.039	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.021	0.001	56.120	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.094	-0.044	57.940	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.037	0.013	52.036	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.035	-0.014	54.001	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.022	-0.001	47.249	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.001	-0.005	47.930	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.041	-0.009	45.653	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.008	-0.010	41.717	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.021	0.023	39.108	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.786	-0.840	36.865	-0.061	-0.061	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.033	0.021	35.831	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.765	0.856	32.086	0.078	0.078	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.027	0.009	32.063	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.059	-0.044	27.965	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.019	-0.013	24.690	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.067	-0.047	26.536	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.013	-0.014	27.634	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.952	-0.982	30.113	-0.081	-0.081	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.016	0.009	27.878	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.050	-0.030	24.058	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.024	0.029	24.960	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.781	-0.900	25.129	-0.071	-0.071	0.000	0.000	0.000	0.000
154	A	154	TRP	0	-0.004	-0.012	20.831	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.037	-0.023	20.287	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.019	0.014	20.553	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.871	-0.906	21.543	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.843	0.904	12.226	0.109	0.109	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.018	0.005	17.010	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.937	0.963	17.091	0.037	0.037	0.000	0.000	0.000	0.000
161	A	161	TRP	0	-0.012	-0.004	12.267	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.042	-0.032	11.692	0.035	0.035	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.020	-0.006	12.682	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.018	-0.008	13.843	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.813	0.908	9.001	-0.567	-0.567	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.007	-0.001	8.218	0.054	0.054	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.085	-0.037	10.353	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.868	-0.903	10.675	0.393	0.393	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.045	-0.019	10.896	-0.050	-0.050	0.000	0.000	0.000	0.000

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