FMO DATABASE

FMODB ID: 2NGGR

Calculation Name: 4U4I-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U4I

Chain ID: B

ChEMBL ID:

UniProt ID: G5CS11

Base Structure: X-ray

Registration Date: 2023-09-23

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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1010152.813657
FMO2-HF: Nuclear repulsion	961576.694338
FMO2-HF: Total energy	-48576.119319
FMO2-MP2: Total energy	-48713.751455

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(B:8:ASP)

Summations of interaction energy for fragment #1(B:8:ASP)

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.
-14.154	-10.227	1.915	-2.389	-3.453	0.013

Interaction energy analysis for fragmet #1(B:8:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.937 / q_NPA : -0.974

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	B	10	PHE	0	0.027	0.003	2.312	-7.195	-3.268	1.915	-2.389	-3.453	0.013
4	B	11	ASN	0	-0.052	-0.038	6.389	-1.569	-1.569	0.000	0.000	0.000	0.000
5	B	12	VAL	0	0.018	0.025	7.164	-1.673	-1.673	0.000	0.000	0.000	0.000
6	B	13	VAL	0	0.004	0.015	10.024	-0.999	-0.999	0.000	0.000	0.000	0.000
7	B	14	THR	0	0.052	0.016	12.426	0.604	0.604	0.000	0.000	0.000	0.000
8	B	15	ALA	0	-0.044	-0.026	14.711	-0.824	-0.824	0.000	0.000	0.000	0.000
9	B	16	ILE	0	0.007	0.007	18.389	0.439	0.439	0.000	0.000	0.000	0.000
10	B	17	CYS	0	-0.077	-0.021	21.106	-0.590	-0.590	0.000	0.000	0.000	0.000
11	B	18	GLN	0	0.034	0.016	24.562	0.138	0.138	0.000	0.000	0.000	0.000
12	B	19	LEU	0	-0.010	-0.011	27.064	-0.225	-0.225	0.000	0.000	0.000	0.000
13	B	20	ASP	-1	-0.757	-0.841	30.115	9.268	9.268	0.000	0.000	0.000	0.000
14	B	21	LYS	1	0.850	0.921	32.830	-9.013	-9.013	0.000	0.000	0.000	0.000
15	B	22	PRO	0	0.007	-0.010	34.976	0.208	0.208	0.000	0.000	0.000	0.000
16	B	23	HIS	0	0.024	0.019	36.566	-0.119	-0.119	0.000	0.000	0.000	0.000
17	B	24	ASP	-1	-0.806	-0.886	31.734	10.032	10.032	0.000	0.000	0.000	0.000
18	B	25	TYR	0	0.021	0.007	31.733	-0.165	-0.165	0.000	0.000	0.000	0.000
19	B	26	GLY	0	-0.005	0.016	28.362	0.289	0.289	0.000	0.000	0.000	0.000
20	B	27	TYR	0	-0.036	-0.034	20.744	0.080	0.080	0.000	0.000	0.000	0.000
21	B	28	ALA	0	0.026	0.020	22.254	0.005	0.005	0.000	0.000	0.000	0.000
22	B	29	ILE	0	-0.009	-0.012	16.069	-0.263	-0.263	0.000	0.000	0.000	0.000
23	B	30	PHE	0	0.001	-0.002	17.270	-0.225	-0.225	0.000	0.000	0.000	0.000
24	B	31	THR	0	0.011	-0.018	10.622	-0.084	-0.084	0.000	0.000	0.000	0.000
25	B	32	GLN	0	0.030	0.014	13.268	-0.511	-0.511	0.000	0.000	0.000	0.000
26	B	33	LEU	0	0.021	0.022	7.719	1.324	1.324	0.000	0.000	0.000	0.000
27	B	34	PRO	0	-0.028	-0.025	7.478	-1.879	-1.879	0.000	0.000	0.000	0.000
28	B	35	ASP	-1	-0.827	-0.901	10.593	19.058	19.058	0.000	0.000	0.000	0.000
29	B	36	CYS	0	-0.086	-0.057	12.460	-0.300	-0.300	0.000	0.000	0.000	0.000
30	B	37	THR	0	-0.034	-0.022	13.212	1.591	1.591	0.000	0.000	0.000	0.000
31	B	38	GLU	-1	-0.795	-0.875	12.978	20.724	20.724	0.000	0.000	0.000	0.000
32	B	39	ILE	0	-0.016	-0.023	15.060	-0.517	-0.517	0.000	0.000	0.000	0.000
33	B	40	GLN	0	-0.015	-0.002	14.284	-1.228	-1.228	0.000	0.000	0.000	0.000
34	B	41	PHE	0	0.020	-0.004	18.982	-0.397	-0.397	0.000	0.000	0.000	0.000
35	B	42	HIS	1	0.821	0.894	18.612	-14.584	-14.584	0.000	0.000	0.000	0.000
36	B	43	LEU	0	0.018	0.021	24.067	-0.271	-0.271	0.000	0.000	0.000	0.000
37	B	44	LYS	1	0.827	0.892	27.697	-9.897	-9.897	0.000	0.000	0.000	0.000
38	B	45	ASN	0	-0.016	-0.030	31.023	-0.069	-0.069	0.000	0.000	0.000	0.000
39	B	46	LEU	0	0.021	0.025	30.995	-0.239	-0.239	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.023	0.004	34.926	-0.042	-0.042	0.000	0.000	0.000	0.000
41	B	48	PRO	0	0.017	0.013	35.077	0.186	0.186	0.000	0.000	0.000	0.000
42	B	49	GLY	0	-0.006	0.007	34.475	-0.280	-0.280	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.794	0.881	31.863	-8.590	-8.590	0.000	0.000	0.000	0.000
44	B	51	HIS	0	0.010	0.001	31.901	-0.310	-0.310	0.000	0.000	0.000	0.000
45	B	52	GLY	0	0.043	0.039	31.197	0.328	0.328	0.000	0.000	0.000	0.000
46	B	53	CYS	0	-0.047	-0.007	26.270	0.043	0.043	0.000	0.000	0.000	0.000
47	B	54	HIS	1	0.804	0.880	28.563	-9.590	-9.590	0.000	0.000	0.000	0.000
48	B	55	ILE	0	0.054	0.032	24.447	-0.057	-0.057	0.000	0.000	0.000	0.000
49	B	56	HIS	0	-0.054	-0.045	28.554	-0.277	-0.277	0.000	0.000	0.000	0.000
50	B	57	LYS	1	0.939	0.974	30.877	-8.380	-8.380	0.000	0.000	0.000	0.000
51	B	58	SER	0	-0.008	0.005	32.217	0.129	0.129	0.000	0.000	0.000	0.000
52	B	59	GLY	0	0.124	0.047	31.583	0.156	0.156	0.000	0.000	0.000	0.000
53	B	60	ASP	-1	-0.836	-0.884	32.188	7.891	7.891	0.000	0.000	0.000	0.000
54	B	61	ARG	1	0.809	0.860	32.315	-9.373	-9.373	0.000	0.000	0.000	0.000
55	B	62	ARG	1	0.860	0.909	37.121	-7.684	-7.684	0.000	0.000	0.000	0.000
56	B	63	ASN	0	-0.015	0.007	40.655	-0.223	-0.223	0.000	0.000	0.000	0.000
57	B	64	GLY	0	0.080	0.030	39.327	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	65	CYS	0	-0.020	-0.025	31.770	0.171	0.171	0.000	0.000	0.000	0.000
59	B	66	THR	0	0.021	0.018	37.176	0.185	0.185	0.000	0.000	0.000	0.000
60	B	67	SER	0	-0.026	-0.019	38.277	-0.071	-0.071	0.000	0.000	0.000	0.000
61	B	68	MET	0	-0.034	0.032	31.297	0.085	0.085	0.000	0.000	0.000	0.000
62	B	69	GLY	0	0.005	0.018	34.865	0.166	0.166	0.000	0.000	0.000	0.000
63	B	70	PRO	0	0.014	0.008	36.633	0.037	0.037	0.000	0.000	0.000	0.000
64	B	71	HIS	0	0.032	0.008	32.405	0.097	0.097	0.000	0.000	0.000	0.000
65	B	72	PHE	0	-0.021	-0.013	26.337	-0.319	-0.319	0.000	0.000	0.000	0.000
66	B	73	ASN	0	-0.006	-0.004	30.498	-0.048	-0.048	0.000	0.000	0.000	0.000
67	B	74	PRO	0	0.029	0.028	25.046	-0.070	-0.070	0.000	0.000	0.000	0.000
68	B	75	PHE	0	0.040	0.029	26.089	0.145	0.145	0.000	0.000	0.000	0.000
69	B	92	LEU	0	-0.043	-0.045	23.486	-0.116	-0.116	0.000	0.000	0.000	0.000
70	B	93	GLY	0	0.009	0.028	25.309	0.248	0.248	0.000	0.000	0.000	0.000
71	B	94	ASN	0	0.010	-0.003	28.126	-0.303	-0.303	0.000	0.000	0.000	0.000
72	B	95	ILE	0	0.005	0.011	25.657	0.415	0.415	0.000	0.000	0.000	0.000
73	B	96	VAL	0	-0.037	-0.044	27.768	-0.541	-0.541	0.000	0.000	0.000	0.000
74	B	97	VAL	0	-0.039	0.008	28.907	0.336	0.336	0.000	0.000	0.000	0.000
75	B	98	ASN	0	-0.002	-0.016	29.852	-0.530	-0.530	0.000	0.000	0.000	0.000
76	B	99	ASN	0	0.033	-0.018	32.299	-0.132	-0.132	0.000	0.000	0.000	0.000
77	B	100	ASN	0	-0.080	-0.034	31.658	-0.507	-0.507	0.000	0.000	0.000	0.000
78	B	101	GLY	0	0.035	0.027	34.191	-0.072	-0.072	0.000	0.000	0.000	0.000
79	B	102	GLU	-1	-0.868	-0.932	28.656	10.902	10.902	0.000	0.000	0.000	0.000
80	B	103	CYS	0	-0.050	-0.010	26.475	0.027	0.027	0.000	0.000	0.000	0.000
81	B	104	ASN	0	0.008	0.003	23.902	0.655	0.655	0.000	0.000	0.000	0.000
82	B	105	GLU	-1	-0.819	-0.887	22.121	12.467	12.467	0.000	0.000	0.000	0.000
83	B	106	ILE	0	0.009	-0.013	15.683	0.222	0.222	0.000	0.000	0.000	0.000
84	B	107	ILE	0	0.003	0.021	18.824	-0.153	-0.153	0.000	0.000	0.000	0.000
85	B	109	VAL	0	-0.007	0.010	17.026	-0.700	-0.700	0.000	0.000	0.000	0.000
86	B	110	LYS	1	0.831	0.902	15.295	-16.814	-16.814	0.000	0.000	0.000	0.000
87	B	111	TYR	0	-0.049	-0.030	17.989	0.408	0.408	0.000	0.000	0.000	0.000
88	B	112	LEU	0	0.039	0.010	19.341	-0.787	-0.787	0.000	0.000	0.000	0.000
89	B	113	PRO	0	0.004	0.041	18.936	0.725	0.725	0.000	0.000	0.000	0.000
90	B	114	LEU	0	0.041	0.003	15.841	-0.815	-0.815	0.000	0.000	0.000	0.000
91	B	115	THR	0	-0.010	-0.012	17.855	-0.268	-0.268	0.000	0.000	0.000	0.000
92	B	116	GLY	0	0.056	0.031	20.435	0.180	0.180	0.000	0.000	0.000	0.000
93	B	117	SER	0	-0.018	-0.015	23.236	-0.125	-0.125	0.000	0.000	0.000	0.000
94	B	118	ASN	0	-0.058	-0.039	24.012	-0.197	-0.197	0.000	0.000	0.000	0.000
95	B	119	GLN	0	-0.022	0.003	22.642	0.417	0.417	0.000	0.000	0.000	0.000
96	B	120	ILE	0	0.004	-0.009	21.271	-0.674	-0.674	0.000	0.000	0.000	0.000
97	B	121	ILE	0	-0.013	0.009	19.435	-0.331	-0.331	0.000	0.000	0.000	0.000
98	B	122	GLY	0	-0.004	0.001	23.959	-0.238	-0.238	0.000	0.000	0.000	0.000
99	B	123	ARG	1	0.800	0.910	27.091	-10.966	-10.966	0.000	0.000	0.000	0.000
100	B	124	GLY	0	0.025	-0.003	28.236	0.170	0.170	0.000	0.000	0.000	0.000
101	B	125	LEU	0	-0.007	-0.005	24.848	0.187	0.187	0.000	0.000	0.000	0.000
102	B	126	VAL	0	-0.048	-0.041	28.513	-0.208	-0.208	0.000	0.000	0.000	0.000
103	B	127	ILE	0	0.039	0.020	28.351	0.237	0.237	0.000	0.000	0.000	0.000
104	B	128	HIS	0	-0.020	-0.025	32.215	-0.142	-0.142	0.000	0.000	0.000	0.000
105	B	129	GLU	-1	-0.907	-0.952	35.128	7.636	7.636	0.000	0.000	0.000	0.000
106	B	130	LYS	1	0.866	0.939	37.205	-8.164	-8.164	0.000	0.000	0.000	0.000
107	B	131	GLU	-1	-0.823	-0.899	33.934	8.864	8.864	0.000	0.000	0.000	0.000
108	B	132	ASP	-1	-0.829	-0.901	31.380	9.242	9.242	0.000	0.000	0.000	0.000
109	B	150	ASP	-1	-0.823	-0.921	40.529	7.657	7.657	0.000	0.000	0.000	0.000
110	B	151	ARG	1	0.713	0.840	36.737	-7.986	-7.986	0.000	0.000	0.000	0.000
111	B	152	ILE	0	0.053	0.029	35.395	0.071	0.071	0.000	0.000	0.000	0.000
112	B	153	ALA	0	0.032	0.032	32.744	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	155	GLY	0	0.089	0.029	29.089	-0.104	-0.104	0.000	0.000	0.000	0.000
114	B	156	ILE	0	-0.045	-0.023	27.815	-0.069	-0.069	0.000	0.000	0.000	0.000
115	B	157	ILE	0	-0.001	0.019	22.708	0.294	0.294	0.000	0.000	0.000	0.000
116	B	158	ALA	0	0.019	0.002	23.504	-0.280	-0.280	0.000	0.000	0.000	0.000
117	B	159	TYR	0	0.057	0.012	18.507	0.560	0.560	0.000	0.000	0.000	0.000
118	B	160	LEU	0	-0.004	0.017	15.713	-0.492	-0.492	0.000	0.000	0.000	0.000
119	B	161	ASN	0	-0.044	-0.021	16.934	0.422	0.422	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:8:ASP)