FMO DATABASE

FMODB ID: 8515Y

Calculation Name: 4IYP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IYP

Chain ID: C

ChEMBL ID:

UniProt ID: P78318

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	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1229467.33296
FMO2-HF: Nuclear repulsion	1174676.973388
FMO2-HF: Total energy	-54790.359572
FMO2-MP2: Total energy	-54948.591515

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(C:6:PHE)

Summations of interaction energy for fragment #1(C:6:PHE)

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.
-6.681	-3.203	0.841	-1.656	-2.663	0.005

Interaction energy analysis for fragmet #1(C:6:PHE)

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 : -0.014

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	C	8	LYS	1	0.976	0.975	2.549	-7.389	-3.911	0.841	-1.656	-2.663	0.005
4	C	9	GLU	-1	-0.833	-0.898	5.492	-0.553	-0.553	0.000	0.000	0.000	0.000
5	C	10	LEU	0	0.032	0.011	7.770	0.130	0.130	0.000	0.000	0.000	0.000
6	C	11	ASP	-1	-0.820	-0.877	6.889	2.016	2.016	0.000	0.000	0.000	0.000
7	C	12	GLN	0	0.048	0.026	9.826	-0.120	-0.120	0.000	0.000	0.000	0.000
8	C	13	TRP	0	-0.014	-0.015	11.884	-0.036	-0.036	0.000	0.000	0.000	0.000
9	C	14	ILE	0	0.024	0.013	11.909	-0.018	-0.018	0.000	0.000	0.000	0.000
10	C	15	GLU	-1	-0.920	-0.954	13.053	0.379	0.379	0.000	0.000	0.000	0.000
11	C	16	GLN	0	-0.035	-0.016	15.907	-0.046	-0.046	0.000	0.000	0.000	0.000
12	C	17	LEU	0	-0.021	-0.024	17.095	-0.021	-0.021	0.000	0.000	0.000	0.000
13	C	18	ASN	0	-0.019	-0.012	17.716	-0.031	-0.031	0.000	0.000	0.000	0.000
14	C	19	GLU	-1	-0.861	-0.907	20.068	0.106	0.106	0.000	0.000	0.000	0.000
15	C	20	CYS	0	-0.061	-0.031	22.268	-0.022	-0.022	0.000	0.000	0.000	0.000
16	C	21	LYS	1	0.779	0.887	21.228	-0.108	-0.108	0.000	0.000	0.000	0.000
17	C	22	GLN	0	-0.017	-0.016	21.307	0.014	0.014	0.000	0.000	0.000	0.000
18	C	23	LEU	0	-0.006	0.013	16.362	-0.012	-0.012	0.000	0.000	0.000	0.000
19	C	24	SER	0	0.041	-0.006	18.618	-0.008	-0.008	0.000	0.000	0.000	0.000
20	C	25	GLU	-1	-0.751	-0.860	20.365	-0.080	-0.080	0.000	0.000	0.000	0.000
21	C	26	SER	0	-0.006	-0.004	18.084	0.005	0.005	0.000	0.000	0.000	0.000
22	C	27	GLN	0	0.011	0.033	15.089	-0.025	-0.025	0.000	0.000	0.000	0.000
23	C	28	VAL	0	0.060	0.036	16.604	0.004	0.004	0.000	0.000	0.000	0.000
24	C	29	LYS	1	0.926	0.970	18.642	0.129	0.129	0.000	0.000	0.000	0.000
25	C	30	SER	0	-0.008	-0.001	13.139	-0.004	-0.004	0.000	0.000	0.000	0.000
26	C	31	LEU	0	-0.007	-0.007	13.693	-0.015	-0.015	0.000	0.000	0.000	0.000
27	C	32	CYS	0	-0.012	-0.008	15.136	0.039	0.039	0.000	0.000	0.000	0.000
28	C	33	GLU	-1	-0.852	-0.916	15.935	-0.092	-0.092	0.000	0.000	0.000	0.000
29	C	34	LYS	1	0.767	0.875	9.720	0.519	0.519	0.000	0.000	0.000	0.000
30	C	35	ALA	0	0.019	0.006	13.294	0.045	0.045	0.000	0.000	0.000	0.000
31	C	36	LYS	1	0.814	0.894	15.646	0.079	0.079	0.000	0.000	0.000	0.000
32	C	37	GLU	-1	-0.879	-0.911	12.419	-0.120	-0.120	0.000	0.000	0.000	0.000
33	C	38	ILE	0	-0.048	-0.020	11.253	0.026	0.026	0.000	0.000	0.000	0.000
34	C	39	LEU	0	0.001	-0.006	14.767	0.010	0.010	0.000	0.000	0.000	0.000
35	C	40	THR	0	-0.100	-0.050	18.303	-0.006	-0.006	0.000	0.000	0.000	0.000
36	C	41	LYS	1	0.751	0.874	13.221	0.018	0.018	0.000	0.000	0.000	0.000
37	C	42	GLU	-1	-0.939	-0.966	18.346	0.100	0.100	0.000	0.000	0.000	0.000
38	C	55	CYS	0	-0.078	-0.046	15.472	-0.014	-0.014	0.000	0.000	0.000	0.000
39	C	56	GLY	0	0.072	0.028	16.696	-0.035	-0.035	0.000	0.000	0.000	0.000
40	C	57	ASP	-1	-0.891	-0.931	18.992	0.384	0.384	0.000	0.000	0.000	0.000
41	C	58	VAL	0	-0.024	-0.014	21.212	-0.019	-0.019	0.000	0.000	0.000	0.000
42	C	59	HIS	0	0.019	0.004	23.866	-0.012	-0.012	0.000	0.000	0.000	0.000
43	C	60	GLY	0	-0.013	0.013	24.880	0.010	0.010	0.000	0.000	0.000	0.000
44	C	61	GLN	0	-0.016	-0.027	22.035	-0.020	-0.020	0.000	0.000	0.000	0.000
45	C	62	PHE	0	-0.036	-0.015	25.723	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	63	HIS	0	-0.010	-0.010	22.060	0.020	0.020	0.000	0.000	0.000	0.000
47	C	64	ASP	-1	-0.869	-0.921	26.676	0.166	0.166	0.000	0.000	0.000	0.000
48	C	65	LEU	0	-0.065	-0.048	27.316	0.019	0.019	0.000	0.000	0.000	0.000
49	C	66	MET	0	-0.004	0.005	29.582	-0.007	-0.007	0.000	0.000	0.000	0.000
50	C	67	GLU	-1	-0.958	-0.979	31.099	0.123	0.123	0.000	0.000	0.000	0.000
51	C	68	LEU	0	-0.048	-0.034	34.394	-0.001	-0.001	0.000	0.000	0.000	0.000
52	C	69	PHE	0	0.019	0.022	32.008	0.004	0.004	0.000	0.000	0.000	0.000
53	C	77	ASP	-1	-0.845	-0.912	21.727	0.253	0.253	0.000	0.000	0.000	0.000
54	C	78	THR	0	-0.125	-0.075	19.751	0.046	0.046	0.000	0.000	0.000	0.000
55	C	79	ASN	0	-0.019	-0.019	19.435	-0.033	-0.033	0.000	0.000	0.000	0.000
56	C	80	TYR	0	-0.044	-0.040	21.413	-0.006	-0.006	0.000	0.000	0.000	0.000
57	C	81	LEU	0	-0.009	0.001	20.691	0.002	0.002	0.000	0.000	0.000	0.000
58	C	82	PHE	0	0.072	0.045	24.828	-0.010	-0.010	0.000	0.000	0.000	0.000
59	C	83	MET	0	-0.023	0.003	24.324	0.004	0.004	0.000	0.000	0.000	0.000
60	C	84	GLY	0	0.014	0.018	27.489	-0.015	-0.015	0.000	0.000	0.000	0.000
61	C	85	ASP	-1	-0.907	-0.962	30.288	0.102	0.102	0.000	0.000	0.000	0.000
62	C	86	TYR	0	0.018	-0.003	33.380	0.001	0.001	0.000	0.000	0.000	0.000
63	C	87	VAL	0	-0.027	-0.011	35.955	-0.006	-0.006	0.000	0.000	0.000	0.000
64	C	88	ASP	-1	-0.735	-0.860	34.302	0.070	0.070	0.000	0.000	0.000	0.000
65	C	89	ARG	1	0.669	0.828	33.882	-0.082	-0.082	0.000	0.000	0.000	0.000
66	C	90	GLY	0	0.050	-0.006	31.603	0.006	0.006	0.000	0.000	0.000	0.000
67	C	91	TYR	0	-0.078	-0.029	31.788	-0.009	-0.009	0.000	0.000	0.000	0.000
68	C	92	TYR	0	-0.033	-0.024	28.020	-0.004	-0.004	0.000	0.000	0.000	0.000
69	C	93	SER	0	0.010	0.012	27.119	-0.001	-0.001	0.000	0.000	0.000	0.000
70	C	94	VAL	0	0.038	0.007	24.584	0.008	0.008	0.000	0.000	0.000	0.000
71	C	95	GLU	-1	-0.779	-0.840	22.876	0.069	0.069	0.000	0.000	0.000	0.000
72	C	96	THR	0	0.028	0.013	22.328	0.022	0.022	0.000	0.000	0.000	0.000
73	C	97	VAL	0	0.025	0.001	23.144	0.021	0.021	0.000	0.000	0.000	0.000
74	C	98	THR	0	-0.038	-0.043	18.462	0.000	0.000	0.000	0.000	0.000	0.000
75	C	99	LEU	0	-0.016	0.004	17.540	0.017	0.017	0.000	0.000	0.000	0.000
76	C	100	LEU	0	0.029	0.018	18.235	0.045	0.045	0.000	0.000	0.000	0.000
77	C	101	VAL	0	0.009	0.006	16.334	0.034	0.034	0.000	0.000	0.000	0.000
78	C	102	ALA	0	-0.001	-0.006	14.305	0.034	0.034	0.000	0.000	0.000	0.000
79	C	103	LEU	0	0.019	0.009	13.429	0.119	0.119	0.000	0.000	0.000	0.000
80	C	104	LYS	1	0.906	0.952	14.308	-0.234	-0.234	0.000	0.000	0.000	0.000
81	C	105	VAL	0	0.007	0.000	10.541	0.052	0.052	0.000	0.000	0.000	0.000
82	C	106	ARG	1	0.783	0.878	7.254	-1.999	-1.999	0.000	0.000	0.000	0.000
83	C	107	TYR	0	-0.036	-0.038	9.880	0.396	0.396	0.000	0.000	0.000	0.000
84	C	108	ARG	1	0.888	0.952	9.274	-0.645	-0.645	0.000	0.000	0.000	0.000
85	C	109	GLU	-1	-0.795	-0.878	14.443	0.588	0.588	0.000	0.000	0.000	0.000
86	C	110	ARG	1	0.874	0.937	10.922	-0.967	-0.967	0.000	0.000	0.000	0.000
87	C	111	ILE	0	0.010	0.020	15.748	-0.006	-0.006	0.000	0.000	0.000	0.000
88	C	112	THR	0	-0.030	-0.019	18.437	-0.021	-0.021	0.000	0.000	0.000	0.000
89	C	113	ILE	0	-0.022	-0.015	19.447	-0.002	-0.002	0.000	0.000	0.000	0.000
90	C	114	LEU	0	-0.021	0.001	23.536	-0.015	-0.015	0.000	0.000	0.000	0.000
91	C	115	ARG	1	0.896	0.944	27.278	-0.099	-0.099	0.000	0.000	0.000	0.000
92	C	116	GLY	0	0.053	0.035	30.304	-0.003	-0.003	0.000	0.000	0.000	0.000
93	C	117	ASN	0	0.013	0.002	33.316	0.002	0.002	0.000	0.000	0.000	0.000
94	C	118	HIS	0	-0.005	-0.005	34.845	0.001	0.001	0.000	0.000	0.000	0.000
95	C	119	GLU	-1	-0.762	-0.879	37.612	0.060	0.060	0.000	0.000	0.000	0.000
96	C	120	SER	0	-0.007	0.020	40.350	-0.004	-0.004	0.000	0.000	0.000	0.000
97	C	121	ARG	1	0.789	0.880	36.382	-0.050	-0.050	0.000	0.000	0.000	0.000
98	C	122	GLN	0	0.013	-0.006	33.651	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	123	ILE	0	0.038	0.023	28.010	0.000	0.000	0.000	0.000	0.000	0.000
100	C	124	THR	0	0.083	0.024	27.280	0.004	0.004	0.000	0.000	0.000	0.000
101	C	125	GLN	0	0.001	0.028	30.403	-0.004	-0.004	0.000	0.000	0.000	0.000
102	C	126	VAL	0	-0.004	-0.005	33.186	0.000	0.000	0.000	0.000	0.000	0.000
103	C	127	TYR	0	0.031	0.005	34.914	0.000	0.000	0.000	0.000	0.000	0.000
104	C	128	GLY	0	0.040	0.027	36.311	-0.003	-0.003	0.000	0.000	0.000	0.000
105	C	129	PHE	0	0.035	0.018	26.588	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	130	TYR	0	-0.004	0.002	31.568	-0.005	-0.005	0.000	0.000	0.000	0.000
107	C	131	ASP	-1	-0.859	-0.922	33.276	0.010	0.010	0.000	0.000	0.000	0.000
108	C	132	GLU	-1	-0.781	-0.885	29.943	0.047	0.047	0.000	0.000	0.000	0.000
109	C	133	CYS	0	-0.071	-0.037	28.831	-0.002	-0.002	0.000	0.000	0.000	0.000
110	C	134	LEU	0	-0.001	-0.001	30.150	-0.007	-0.007	0.000	0.000	0.000	0.000
111	C	135	ARG	1	0.764	0.869	32.940	-0.031	-0.031	0.000	0.000	0.000	0.000
112	C	136	LYS	1	0.781	0.874	27.557	-0.050	-0.050	0.000	0.000	0.000	0.000
113	C	137	TYR	0	-0.042	-0.028	23.004	-0.004	-0.004	0.000	0.000	0.000	0.000
114	C	138	GLY	0	0.016	0.019	28.973	0.003	0.003	0.000	0.000	0.000	0.000
115	C	139	ASN	0	-0.062	-0.050	27.969	0.002	0.002	0.000	0.000	0.000	0.000
116	C	140	ALA	0	0.084	0.041	30.903	0.004	0.004	0.000	0.000	0.000	0.000
117	C	141	ASN	0	-0.088	-0.052	26.475	0.010	0.010	0.000	0.000	0.000	0.000
118	C	142	VAL	0	0.031	0.018	23.706	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	143	TRP	0	0.046	0.016	25.649	0.003	0.003	0.000	0.000	0.000	0.000
120	C	144	LYS	1	0.911	0.965	27.992	0.041	0.041	0.000	0.000	0.000	0.000
121	C	145	TYR	0	-0.031	-0.040	22.344	-0.007	-0.007	0.000	0.000	0.000	0.000
122	C	146	PHE	0	0.069	0.018	20.933	0.003	0.003	0.000	0.000	0.000	0.000
123	C	147	THR	0	-0.025	-0.027	24.647	0.009	0.009	0.000	0.000	0.000	0.000
124	C	148	ASP	-1	-0.834	-0.914	23.410	-0.027	-0.027	0.000	0.000	0.000	0.000
125	C	149	LEU	0	-0.017	-0.010	19.371	0.005	0.005	0.000	0.000	0.000	0.000
126	C	150	PHE	0	-0.019	-0.032	22.894	0.017	0.017	0.000	0.000	0.000	0.000
127	C	151	ASP	-1	-0.916	-0.941	25.328	0.026	0.026	0.000	0.000	0.000	0.000
128	C	152	TYR	0	-0.135	-0.057	22.609	-0.006	-0.006	0.000	0.000	0.000	0.000
129	C	153	LEU	0	-0.084	-0.028	21.696	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:PHE)