FMO DATABASE

FMODB ID: G5Q91

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

Total energy (hartree)

FMO2-HF: Electronic energy	-767714.653636
FMO2-HF: Nuclear repulsion	727381.339573
FMO2-HF: Total energy	-40333.314064
FMO2-MP2: Total energy	-40450.352648

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.
-2.278	-0.455	0.001	-0.743	-1.081	0.003

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 : 0.049 / q_NPA : 0.017

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	136	LYS	1	0.885	0.943	3.409	-1.515	0.308	0.001	-0.743	-1.081	0.003
4	A	137	THR	0	0.017	0.014	6.181	0.020	0.020	0.000	0.000	0.000	0.000
5	A	138	ILE	0	-0.005	0.009	8.653	0.143	0.143	0.000	0.000	0.000	0.000
6	A	139	SER	0	-0.003	-0.014	11.039	-0.048	-0.048	0.000	0.000	0.000	0.000
7	A	140	PHE	0	-0.001	-0.008	13.134	0.041	0.041	0.000	0.000	0.000	0.000
8	A	141	GLY	0	0.007	0.005	16.606	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	142	SER	0	0.026	0.012	15.481	0.002	0.002	0.000	0.000	0.000	0.000
10	A	143	LEU	0	-0.016	0.012	15.879	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	144	THR	0	0.016	0.004	9.756	0.036	0.036	0.000	0.000	0.000	0.000
12	A	145	ILE	0	0.002	-0.004	12.359	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	146	ASP	-1	-0.734	-0.866	7.006	-1.475	-1.475	0.000	0.000	0.000	0.000
14	A	147	PRO	0	-0.042	-0.024	9.656	0.021	0.021	0.000	0.000	0.000	0.000
15	A	148	VAL	0	-0.048	-0.007	6.413	0.060	0.060	0.000	0.000	0.000	0.000
16	A	149	ASN	0	0.003	-0.009	9.256	0.109	0.109	0.000	0.000	0.000	0.000
17	A	150	ARG	1	0.829	0.891	11.216	0.481	0.481	0.000	0.000	0.000	0.000
18	A	151	GLN	0	0.023	0.034	11.237	0.041	0.041	0.000	0.000	0.000	0.000
19	A	152	VAL	0	-0.017	-0.012	12.080	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	153	MET	0	-0.001	0.008	9.425	0.020	0.020	0.000	0.000	0.000	0.000
21	A	154	LEU	0	-0.014	-0.015	14.677	0.020	0.020	0.000	0.000	0.000	0.000
22	A	155	GLY	0	-0.016	0.009	16.238	0.012	0.012	0.000	0.000	0.000	0.000
23	A	156	GLY	0	0.035	-0.021	14.982	0.020	0.020	0.000	0.000	0.000	0.000
24	A	157	GLU	-1	-0.921	-0.945	15.882	-0.207	-0.207	0.000	0.000	0.000	0.000
25	A	158	ASN	0	-0.026	-0.018	14.551	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	159	VAL	0	-0.042	-0.019	15.982	0.032	0.032	0.000	0.000	0.000	0.000
27	A	160	ALA	0	-0.021	-0.007	17.873	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	161	LEU	0	0.008	0.000	19.046	0.032	0.032	0.000	0.000	0.000	0.000
29	A	162	SER	0	-0.016	-0.030	20.542	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	163	THR	0	0.046	0.004	20.495	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	164	ALA	0	0.065	0.029	21.839	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	165	ASP	-1	-0.809	-0.859	23.229	-0.142	-0.142	0.000	0.000	0.000	0.000
33	A	166	PHE	0	0.016	0.009	14.073	0.009	0.009	0.000	0.000	0.000	0.000
34	A	167	ASP	-1	-0.784	-0.874	19.716	-0.273	-0.273	0.000	0.000	0.000	0.000
35	A	168	MET	0	-0.023	0.003	21.363	0.012	0.012	0.000	0.000	0.000	0.000
36	A	169	LEU	0	-0.010	-0.022	18.601	0.016	0.016	0.000	0.000	0.000	0.000
37	A	170	TRP	0	0.033	0.014	13.236	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	171	GLU	-1	-0.833	-0.912	18.919	-0.123	-0.123	0.000	0.000	0.000	0.000
39	A	172	LEU	0	-0.065	-0.034	21.924	0.018	0.018	0.000	0.000	0.000	0.000
40	A	173	ALA	0	-0.001	0.002	17.815	0.016	0.016	0.000	0.000	0.000	0.000
41	A	174	THR	0	-0.030	-0.029	16.588	0.023	0.023	0.000	0.000	0.000	0.000
42	A	175	HIS	1	0.787	0.905	18.986	0.123	0.123	0.000	0.000	0.000	0.000
43	A	176	ALA	0	0.041	0.024	20.545	0.008	0.008	0.000	0.000	0.000	0.000
44	A	177	GLY	0	-0.055	-0.038	22.477	0.010	0.010	0.000	0.000	0.000	0.000
45	A	178	GLN	0	-0.017	-0.008	25.638	0.001	0.001	0.000	0.000	0.000	0.000
46	A	179	ILE	0	-0.066	-0.038	27.111	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	180	MET	0	0.019	0.030	25.687	0.004	0.004	0.000	0.000	0.000	0.000
48	A	181	ASP	-1	-0.778	-0.908	29.262	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	182	ARG	1	0.838	0.882	31.502	0.052	0.052	0.000	0.000	0.000	0.000
50	A	183	ASP	-1	-0.772	-0.883	32.992	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	184	ALA	0	-0.032	-0.007	29.245	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	185	LEU	0	-0.003	0.002	26.586	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	186	LEU	0	-0.015	0.003	28.739	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	187	LYS	1	0.864	0.935	30.282	0.064	0.064	0.000	0.000	0.000	0.000
55	A	188	ASN	0	-0.027	-0.013	24.157	0.000	0.000	0.000	0.000	0.000	0.000
56	A	189	LEU	0	-0.085	-0.047	26.861	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	190	ARG	1	0.799	0.866	27.929	0.090	0.090	0.000	0.000	0.000	0.000
58	A	191	GLY	0	0.018	0.042	29.948	0.002	0.002	0.000	0.000	0.000	0.000
59	A	192	VAL	0	-0.050	-0.025	30.928	0.005	0.005	0.000	0.000	0.000	0.000
60	A	193	THR	0	0.018	-0.001	33.957	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	194	TYR	0	-0.083	-0.065	35.857	0.001	0.001	0.000	0.000	0.000	0.000
62	A	195	ASP	-1	-0.863	-0.925	37.477	-0.059	-0.059	0.000	0.000	0.000	0.000
63	A	196	GLY	0	0.011	0.013	40.640	0.004	0.004	0.000	0.000	0.000	0.000
64	A	197	MET	0	-0.036	-0.036	41.725	0.002	0.002	0.000	0.000	0.000	0.000
65	A	198	ASP	-1	-0.737	-0.809	36.200	-0.081	-0.081	0.000	0.000	0.000	0.000
66	A	199	ARG	1	0.897	0.930	37.119	0.057	0.057	0.000	0.000	0.000	0.000
67	A	200	SER	0	-0.047	-0.045	33.045	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	201	VAL	0	0.081	0.032	30.242	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	202	ASP	-1	-0.745	-0.835	31.040	-0.066	-0.066	0.000	0.000	0.000	0.000
70	A	203	VAL	0	0.019	0.006	32.544	0.000	0.000	0.000	0.000	0.000	0.000
71	A	204	ALA	0	0.020	0.015	28.040	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	205	ILE	0	0.009	-0.006	27.369	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	206	SER	0	-0.055	-0.029	28.789	0.002	0.002	0.000	0.000	0.000	0.000
74	A	207	ARG	1	0.880	0.926	27.052	0.123	0.123	0.000	0.000	0.000	0.000
75	A	208	LEU	0	0.016	0.024	22.612	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	209	ARG	1	0.891	0.921	25.084	0.058	0.058	0.000	0.000	0.000	0.000
77	A	210	LYS	1	0.953	0.984	27.434	0.085	0.085	0.000	0.000	0.000	0.000
78	A	211	LYS	1	0.825	0.895	22.863	0.158	0.158	0.000	0.000	0.000	0.000
79	A	212	LEU	0	-0.053	-0.024	20.166	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	213	LEU	0	-0.046	-0.010	23.486	0.010	0.010	0.000	0.000	0.000	0.000
81	A	214	ASP	-1	-0.765	-0.881	26.285	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	215	ASN	0	0.020	0.006	28.033	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	216	ALA	0	-0.019	-0.024	31.800	0.002	0.002	0.000	0.000	0.000	0.000
84	A	217	THR	0	-0.049	-0.029	33.466	0.001	0.001	0.000	0.000	0.000	0.000
85	A	218	GLU	-1	-0.957	-0.967	33.644	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	219	PRO	0	-0.034	0.020	30.014	0.000	0.000	0.000	0.000	0.000	0.000
87	A	220	TYR	0	0.013	-0.012	23.262	0.004	0.004	0.000	0.000	0.000	0.000
88	A	221	ARG	1	0.898	0.949	20.609	0.041	0.041	0.000	0.000	0.000	0.000
89	A	222	ILE	0	0.024	0.031	23.879	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	223	LYS	1	0.915	0.963	27.090	0.024	0.024	0.000	0.000	0.000	0.000
91	A	224	THR	0	0.017	0.008	30.446	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	225	VAL	0	0.004	0.009	32.658	0.005	0.005	0.000	0.000	0.000	0.000
93	A	226	ARG	1	1.030	0.993	35.328	0.027	0.027	0.000	0.000	0.000	0.000
94	A	227	ASN	0	-0.047	-0.034	38.757	0.001	0.001	0.000	0.000	0.000	0.000
95	A	228	LYS	1	0.932	0.995	35.230	0.025	0.025	0.000	0.000	0.000	0.000
96	A	229	GLY	0	0.054	0.018	32.871	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	230	TYR	0	-0.080	-0.043	29.211	0.004	0.004	0.000	0.000	0.000	0.000
98	A	231	LEU	0	0.020	0.024	26.906	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	232	PHE	0	0.054	0.044	18.952	0.000	0.000	0.000	0.000	0.000	0.000
100	A	233	ALA	0	0.008	-0.014	24.508	0.008	0.008	0.000	0.000	0.000	0.000
101	A	234	PRO	0	0.021	0.000	21.064	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	235	HIS	0	0.015	0.022	20.951	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)