FMO DATABASE

FMODB ID: 89J3Y

Calculation Name: 4NHJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NHJ

Chain ID: A

ChEMBL ID:

UniProt ID: A6T8N1

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	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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-768878.305582
FMO2-HF: Nuclear repulsion	728544.642813
FMO2-HF: Total energy	-40333.66277
FMO2-MP2: Total energy	-40450.670804

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:134:PRO)

Summations of interaction energy for fragment #1(A:134:PRO)

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.
-3.357	-1.616	0.005	-0.842	-0.905	0.001

Interaction energy analysis for fragmet #1(A:134:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / 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	136	LYS	1	0.868	0.941	3.610	-2.537	-0.796	0.005	-0.842	-0.905	0.001
4	A	137	THR	0	0.003	0.009	6.042	0.023	0.023	0.000	0.000	0.000	0.000
5	A	138	ILE	0	0.004	0.011	8.639	0.183	0.183	0.000	0.000	0.000	0.000
6	A	139	SER	0	0.031	0.012	10.569	-0.100	-0.100	0.000	0.000	0.000	0.000
7	A	140	PHE	0	-0.007	-0.006	13.371	0.045	0.045	0.000	0.000	0.000	0.000
8	A	141	GLY	0	0.008	0.003	16.780	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	142	SER	0	0.021	0.010	15.731	0.009	0.009	0.000	0.000	0.000	0.000
10	A	143	LEU	0	-0.026	0.007	16.101	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	144	THR	0	0.015	-0.005	9.505	0.046	0.046	0.000	0.000	0.000	0.000
12	A	145	ILE	0	-0.008	-0.014	12.237	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	146	ASP	-1	-0.740	-0.872	7.556	-1.481	-1.481	0.000	0.000	0.000	0.000
14	A	147	PRO	0	-0.021	-0.009	9.340	0.040	0.040	0.000	0.000	0.000	0.000
15	A	148	VAL	0	-0.060	-0.021	6.123	0.061	0.061	0.000	0.000	0.000	0.000
16	A	149	ASN	0	0.013	-0.007	8.285	0.168	0.168	0.000	0.000	0.000	0.000
17	A	150	ARG	1	0.824	0.895	10.875	0.460	0.460	0.000	0.000	0.000	0.000
18	A	151	GLN	0	-0.003	0.017	11.335	0.008	0.008	0.000	0.000	0.000	0.000
19	A	152	VAL	0	-0.002	-0.019	12.877	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	153	MET	0	-0.025	0.003	10.267	0.000	0.000	0.000	0.000	0.000	0.000
21	A	154	LEU	0	-0.003	-0.005	14.995	0.027	0.027	0.000	0.000	0.000	0.000
22	A	155	GLY	0	-0.011	0.001	16.392	0.010	0.010	0.000	0.000	0.000	0.000
23	A	156	GLY	0	-0.009	-0.017	15.440	0.025	0.025	0.000	0.000	0.000	0.000
24	A	157	GLU	-1	-0.866	-0.919	15.832	-0.273	-0.273	0.000	0.000	0.000	0.000
25	A	158	ASN	0	-0.018	-0.019	15.133	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	159	VAL	0	-0.032	-0.012	16.531	0.028	0.028	0.000	0.000	0.000	0.000
27	A	160	ALA	0	0.009	0.011	18.587	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	161	LEU	0	-0.022	-0.013	19.215	0.034	0.034	0.000	0.000	0.000	0.000
29	A	162	SER	0	-0.010	-0.024	21.012	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	163	THR	0	0.041	0.002	20.101	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	164	ALA	0	0.068	0.043	21.529	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	165	ASP	-1	-0.791	-0.858	23.278	-0.135	-0.135	0.000	0.000	0.000	0.000
33	A	166	PHE	0	0.009	0.008	13.973	0.012	0.012	0.000	0.000	0.000	0.000
34	A	167	ASP	-1	-0.781	-0.877	19.337	-0.259	-0.259	0.000	0.000	0.000	0.000
35	A	168	MET	0	-0.040	-0.006	20.827	0.017	0.017	0.000	0.000	0.000	0.000
36	A	169	LEU	0	-0.006	-0.015	18.409	0.017	0.017	0.000	0.000	0.000	0.000
37	A	170	TRP	0	0.045	0.020	12.714	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	171	GLU	-1	-0.840	-0.907	18.366	-0.084	-0.084	0.000	0.000	0.000	0.000
39	A	172	LEU	0	-0.056	-0.041	21.525	0.021	0.021	0.000	0.000	0.000	0.000
40	A	173	ALA	0	-0.004	-0.001	17.487	0.018	0.018	0.000	0.000	0.000	0.000
41	A	174	THR	0	-0.037	-0.047	16.526	0.030	0.030	0.000	0.000	0.000	0.000
42	A	175	HIS	1	0.798	0.910	18.819	0.092	0.092	0.000	0.000	0.000	0.000
43	A	176	ALA	0	0.019	0.013	20.365	0.006	0.006	0.000	0.000	0.000	0.000
44	A	177	GLY	0	-0.050	-0.027	22.288	0.012	0.012	0.000	0.000	0.000	0.000
45	A	178	GLN	0	-0.026	-0.006	25.561	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	179	ILE	0	-0.054	-0.035	27.210	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	180	MET	0	-0.001	0.017	25.497	0.004	0.004	0.000	0.000	0.000	0.000
48	A	181	ASP	-1	-0.767	-0.897	29.270	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	182	ARG	1	0.836	0.890	31.281	0.041	0.041	0.000	0.000	0.000	0.000
50	A	183	ASP	-1	-0.760	-0.875	32.768	-0.056	-0.056	0.000	0.000	0.000	0.000
51	A	184	ALA	0	-0.040	-0.019	29.135	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	185	LEU	0	-0.006	-0.010	26.309	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	186	LEU	0	-0.030	-0.014	28.580	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	187	LYS	1	0.850	0.931	29.919	0.048	0.048	0.000	0.000	0.000	0.000
55	A	188	ASN	0	-0.005	0.006	23.840	0.000	0.000	0.000	0.000	0.000	0.000
56	A	189	LEU	0	-0.066	-0.035	25.970	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	190	ARG	1	0.801	0.863	27.741	0.079	0.079	0.000	0.000	0.000	0.000
58	A	191	GLY	0	0.026	0.050	29.635	0.001	0.001	0.000	0.000	0.000	0.000
59	A	192	VAL	0	-0.057	-0.029	30.596	0.005	0.005	0.000	0.000	0.000	0.000
60	A	193	THR	0	0.044	0.009	33.583	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	194	TYR	0	-0.093	-0.070	35.980	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	195	ASP	-1	-0.880	-0.934	37.434	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	196	GLY	0	0.011	0.015	40.139	0.003	0.003	0.000	0.000	0.000	0.000
64	A	197	MET	0	-0.027	-0.018	41.247	0.002	0.002	0.000	0.000	0.000	0.000
65	A	198	ASP	-1	-0.732	-0.817	35.841	-0.071	-0.071	0.000	0.000	0.000	0.000
66	A	199	ARG	1	0.834	0.881	36.938	0.053	0.053	0.000	0.000	0.000	0.000
67	A	200	SER	0	-0.042	-0.040	32.782	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	201	VAL	0	0.067	0.025	30.046	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	202	ASP	-1	-0.731	-0.815	30.739	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	203	VAL	0	0.008	0.003	32.361	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	204	ALA	0	0.018	0.020	27.531	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	205	ILE	0	0.026	0.006	27.169	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	206	SER	0	-0.047	-0.016	28.384	0.000	0.000	0.000	0.000	0.000	0.000
74	A	207	ARG	1	0.862	0.917	27.073	0.114	0.114	0.000	0.000	0.000	0.000
75	A	208	LEU	0	0.005	0.006	22.321	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	209	ARG	1	0.856	0.914	24.748	0.048	0.048	0.000	0.000	0.000	0.000
77	A	210	LYS	1	0.949	0.973	26.834	0.080	0.080	0.000	0.000	0.000	0.000
78	A	211	LYS	1	0.842	0.908	22.752	0.154	0.154	0.000	0.000	0.000	0.000
79	A	212	LEU	0	-0.019	-0.005	19.793	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	213	LEU	0	-0.030	-0.009	23.217	0.012	0.012	0.000	0.000	0.000	0.000
81	A	214	ASP	-1	-0.754	-0.864	25.923	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	215	ASN	0	0.030	0.013	27.749	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	216	ALA	0	-0.021	-0.035	31.585	0.002	0.002	0.000	0.000	0.000	0.000
84	A	217	THR	0	-0.065	-0.038	33.404	0.001	0.001	0.000	0.000	0.000	0.000
85	A	218	GLU	-1	-0.927	-0.959	33.386	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	219	PRO	0	-0.038	0.005	29.577	0.000	0.000	0.000	0.000	0.000	0.000
87	A	220	TYR	0	0.035	0.008	23.175	0.005	0.005	0.000	0.000	0.000	0.000
88	A	221	ARG	1	0.841	0.913	20.336	0.022	0.022	0.000	0.000	0.000	0.000
89	A	222	ILE	0	0.017	0.016	23.916	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	223	LYS	1	0.947	0.989	27.097	0.010	0.010	0.000	0.000	0.000	0.000
91	A	224	THR	0	0.032	0.007	30.411	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	225	VAL	0	0.001	0.010	32.271	0.005	0.005	0.000	0.000	0.000	0.000
93	A	226	ARG	1	0.991	0.981	34.975	0.019	0.019	0.000	0.000	0.000	0.000
94	A	227	ASN	0	-0.017	-0.021	38.525	0.001	0.001	0.000	0.000	0.000	0.000
95	A	228	LYS	1	0.946	0.992	35.220	0.014	0.014	0.000	0.000	0.000	0.000
96	A	229	GLY	0	0.028	0.008	32.906	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	230	TYR	0	-0.074	-0.041	29.170	0.002	0.002	0.000	0.000	0.000	0.000
98	A	231	LEU	0	0.015	0.016	27.108	0.001	0.001	0.000	0.000	0.000	0.000
99	A	232	PHE	0	0.041	0.036	19.026	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	233	ALA	0	0.021	0.011	24.453	0.010	0.010	0.000	0.000	0.000	0.000
101	A	234	PRO	0	0.037	0.010	21.327	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	235	HIS	0	-0.004	0.013	21.080	-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:134:PRO)